Metabolite Hexafluoroisopropanol

Name
Hexafluoroisopropanol
Description
Not Available
Structure
Synonyms
Not Available
UNII
3D632GYQ50
CAS number
Not Available
Weight
Average: 168.0378
Monoisotopic: 168.000983916
Chemical Formula
C3H2F6O
InChI Key
BYEAHWXPCBROCE-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
IUPAC Name
1,1,1,3,3,3-hexafluoropropan-2-ol
SMILES
OC(C(F)(F)F)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0fvj-9000000000-080c4a2565ed0f5063e3
GC-MS Spectrum - EI-BGC-MSsplash10-0f92-9100000000-ca9bd0b3175790aec673
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014j-9300000000-1c942161849fde1e4d15
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-3e15ae34e0a34ab7f8b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-426f030ede85cee80063
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0900000000-86fa8165e8193aa0794e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-4403b667f09fd341fedf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-8900000000-151c6ede9bd6ab39eede
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-38f9e805bae921315c8d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-103.6598234
predicted
DarkChem Lite v0.1.0
[M-H]-128.93123
predicted
DeepCCS 1.0 (2019)
[M+H]+103.7854234
predicted
DarkChem Lite v0.1.0
[M+H]+131.2022
predicted
DeepCCS 1.0 (2019)
[M+Na]+103.8456234
predicted
DarkChem Lite v0.1.0
[M+Na]+139.41208
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060648
ChemSpider
12941
ChEBI
63104
ChEMBL
CHEMBL1231750
ZINC
ZINC000003860857
PDBe Ligand
CFH
Wikipedia
Hexafluoro-2-propanol
Predicted Properties
PropertyValueSource
Water Solubility3.76 mg/mLALOGPS
logP2.58ALOGPS
logP1.45Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.97Chemaxon
pKa (Strongest Basic)-5.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity18.83 m3·mol-1Chemaxon
Polarizability7.74 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon