1-cyclohexyl-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 245983
• Molecular Formular: C8H13F3O
• Molecular Mass: 182.1834296
• Monoisotopic Mass: 182.0918497
• SMILES: C(C(C1CCCCC1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C8H13F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h6-7,12H,1-5H2
• InChIKey: WDWKMZMIJJTUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-cyclohexyl-2,2,2-trifluoroethanol
• Synonyms: 1-cyclohexyl-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD16067889
• PubChem SID: 164301893
• PubChem CID: 10943092

CALCULATED PROPERTIES

• Acid pKa: 11.263895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6105688
• LogD (pH = 7.4): 2.61051
• Log P: 2.6105695
• Molar Refractivity: 39.1266 cm^3
• Polarizability: 14.782418 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%