NAV

1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

Identification

Generic Name
1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL
DrugBank Accession Number
DB07082
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 341.1729
Monoisotopic: 341.046217728
Chemical Formula
C11H8F9NO
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UOxysterols receptor LXR-betaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Phenylalkylamines
Alternative Parents
Aniline and substituted anilines / Secondary alkylarylamines / Tertiary alcohols / Fluorohydrins / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives / Aromatic alcohols / Alkyl fluorides
Substituents
Alcohol / Alkyl fluoride / Alkyl halide / Aniline or substituted anilines / Aromatic alcohol / Aromatic homomonocyclic compound / Benzenoid / Fluorohydrin / Halohydrin / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VHDRSZOHKKZOQF-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
IUPAC Name
1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
SMILES
OC(C1=CC=C(NCC(F)(F)F)C=C1)(C(F)(F)F)C(F)(F)F

References

General References
Not Available
PubChem Compound
447911
PubChem Substance
99443553
ChemSpider
394869
ZINC
ZINC000002047406
PDBe Ligand
44B
PDB Entries
1pq9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0449 mg/mLALOGPS
logP3.96ALOGPS
logP3.53Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.51Chemaxon
pKa (Strongest Basic)1.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity58.98 m3·mol-1Chemaxon
Polarizability22.41 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9958
Blood Brain Barrier+0.9853
Caco-2 permeable+0.6277
P-glycoprotein substrateNon-substrate0.7856
P-glycoprotein inhibitor INon-inhibitor0.8233
P-glycoprotein inhibitor IIInhibitor0.7286
Renal organic cation transporterNon-inhibitor0.8075
CYP450 2C9 substrateNon-substrate0.8515
CYP450 2D6 substrateNon-substrate0.7475
CYP450 3A4 substrateNon-substrate0.7158
CYP450 1A2 substrateInhibitor0.5781
CYP450 2C9 inhibitorNon-inhibitor0.5769
CYP450 2D6 inhibitorNon-inhibitor0.7263
CYP450 2C19 inhibitorInhibitor0.5436
CYP450 3A4 inhibitorNon-inhibitor0.8893
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6567
Ames testNon AMES toxic0.8037
CarcinogenicityNon-carcinogens0.5157
BiodegradationNot ready biodegradable0.9941
Rat acute toxicity2.5306 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.908
hERG inhibition (predictor II)Non-inhibitor0.6914
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-1693000000-d034f8917104a9eb121e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-62ca2bd82c407d5efa56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0009000000-9ed99b22f7b1a1fc99b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0019000000-86f8f58b189c04b33fbb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-7fd1fa0a3949abbd8b69
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0193000000-2b7bbf2a135fa6ca8941
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ukc-0698000000-83cfb3a0416b83eac5c9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.39238
predicted
DeepCCS 1.0 (2019)
[M+H]+166.75038
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.1663
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Oxysterols receptor LXR-beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear receptor. Binds preferentially to double-stranded oligonucleotide direct repeats having the consensus half-site sequence 5'-AGGTCA-3' and 4-nt spacing (DR-4). Regulates cholesterol uptake t...
Gene Name
NR1H2
Uniprot ID
P55055
Uniprot Name
Oxysterols receptor LXR-beta
Molecular Weight
50973.375 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52