Hexafluoroacetone Hydrate
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Hexafluoroacetone Hydrate
- DrugBank Accession Number
- DB02922
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 184.0372
Monoisotopic: 183.995898538 - Chemical Formula
- C3H2F6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Halohydrins
- Sub Class
- Fluorohydrins
- Direct Parent
- Fluorohydrins
- Alternative Parents
- Carbonyl hydrates / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Carbonyl hydrate / Fluorohydrin / Hydrocarbon derivative / Organic oxygen compound / Organofluoride / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AKVXSYUWYXOLMY-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
- IUPAC Name
- hexafluoropropane-2,2-diol
- SMILES
- OC(O)(C(F)(F)F)C(F)(F)F
References
- Synthesis Reference
Toshikazu Kawai, Akira Negishi, "Preparation of 1,1,1,3,3,3-hexafluoropropane-2-ol by vapor phase catalytic reaction of hexafluoroacetone hydrate with hydrogen." U.S. Patent US4467124, issued November, 1964.
US4467124- General References
- Not Available
- External Links
- PubChem Compound
- 69617
- PubChem Substance
- 46505462
- ChemSpider
- 62820
- ChEMBL
- CHEMBL84242
- PDBe Ligand
- FAC
- PDB Entries
- 5yas
Clinical Trials
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
Property Value Source Water Solubility 0.669 mg/mL ALOGPS logP 1.85 ALOGPS logP 1.26 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 4.99 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 20.3 m3·mol-1 Chemaxon Polarizability 8.45 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9703 Blood Brain Barrier + 0.9633 Caco-2 permeable - 0.5614 P-glycoprotein substrate Non-substrate 0.8628 P-glycoprotein inhibitor I Non-inhibitor 0.9745 P-glycoprotein inhibitor II Non-inhibitor 0.9501 Renal organic cation transporter Non-inhibitor 0.9403 CYP450 2C9 substrate Non-substrate 0.8365 CYP450 2D6 substrate Non-substrate 0.9089 CYP450 3A4 substrate Non-substrate 0.7602 CYP450 1A2 substrate Non-inhibitor 0.8531 CYP450 2C9 inhibitor Non-inhibitor 0.8165 CYP450 2D6 inhibitor Non-inhibitor 0.9329 CYP450 2C19 inhibitor Non-inhibitor 0.8244 CYP450 3A4 inhibitor Non-inhibitor 0.9375 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9749 Ames test Non AMES toxic 0.7786 Carcinogenicity Carcinogens 0.564 Biodegradation Not ready biodegradable 0.859 Rat acute toxicity 2.6378 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9869 hERG inhibition (predictor II) Non-inhibitor 0.9237
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-6900000000-fb44f68fe24e504e66e3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-983d20d011fd187112db Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-b17fc4584b59f8e81c2e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-0900000000-08f057676c2a90558a3c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-aac855391c6c8a4fe80a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-9400000000-bde648c8b7680551f010 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-75cbe4b8e7bea0c24645 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.98271 predictedDeepCCS 1.0 (2019) [M+H]+ 131.36598 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.36594 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52