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
- Sevoflurane Carbon dioxide, Fluoride, and Hexafluoroisopropanol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 103.6598234 predictedDarkChem Lite v0.1.0 [M-H]- 128.93123 predictedDeepCCS 1.0 (2019) [M+H]+ 103.7854234 predictedDarkChem Lite v0.1.0 [M+H]+ 131.2022 predictedDeepCCS 1.0 (2019) [M+Na]+ 103.8456234 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.41208 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060648
- ChemSpider
- 12941
- ChEBI
- 63104
- ChEMBL
- CHEMBL1231750
- ZINC
- ZINC000003860857
- PDBe Ligand
- CFH
- Wikipedia
- Hexafluoro-2-propanol
- Predicted Properties
Property Value Source Water Solubility 3.76 mg/mL ALOGPS logP 2.58 ALOGPS logP 1.45 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 7.97 Chemaxon pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 18.83 m3·mol-1 Chemaxon Polarizability 7.74 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon