NAV

Hexafluoroacetone Hydrate

Identification

Generic Name
Hexafluoroacetone Hydrate
DrugBank Accession Number
DB02922
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 184.0372
Monoisotopic: 183.995898538
Chemical Formula
C3H2F6O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
69617
PubChem Substance
46505462
ChemSpider
62820
ChEMBL
CHEMBL84242
PDBe Ligand
FAC
PDB Entries
5yas

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 Solubility0.669 mg/mLALOGPS
logP1.85ALOGPS
logP1.26Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.99Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity20.3 m3·mol-1Chemaxon
Polarizability8.45 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9703
Blood Brain Barrier+0.9633
Caco-2 permeable-0.5614
P-glycoprotein substrateNon-substrate0.8628
P-glycoprotein inhibitor INon-inhibitor0.9745
P-glycoprotein inhibitor IINon-inhibitor0.9501
Renal organic cation transporterNon-inhibitor0.9403
CYP450 2C9 substrateNon-substrate0.8365
CYP450 2D6 substrateNon-substrate0.9089
CYP450 3A4 substrateNon-substrate0.7602
CYP450 1A2 substrateNon-inhibitor0.8531
CYP450 2C9 inhibitorNon-inhibitor0.8165
CYP450 2D6 inhibitorNon-inhibitor0.9329
CYP450 2C19 inhibitorNon-inhibitor0.8244
CYP450 3A4 inhibitorNon-inhibitor0.9375
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9749
Ames testNon AMES toxic0.7786
CarcinogenicityCarcinogens 0.564
BiodegradationNot ready biodegradable0.859
Rat acute toxicity2.6378 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9869
hERG inhibition (predictor II)Non-inhibitor0.9237
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-MSsplash10-014i-6900000000-fb44f68fe24e504e66e3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-983d20d011fd187112db
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-b17fc4584b59f8e81c2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0900000000-08f057676c2a90558a3c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-aac855391c6c8a4fe80a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-9400000000-bde648c8b7680551f010
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-75cbe4b8e7bea0c24645
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]-128.98271
predicted
DeepCCS 1.0 (2019)
[M+H]+131.36598
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.36594
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52