2-cyclohexyl-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 246689
• Molecular Formular: C9H15F3O
• Molecular Mass: 196.2100096
• Monoisotopic Mass: 196.10749976
• SMILES: C(C(C1CCCCC1)(O)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)(C1CCCCC1)O
• InChI: InChI=1S/C9H15F3O/c1-8(13,9(10,11)12)7-5-3-2-4-6-7/h7,13H,2-6H2,1H3
• InChIKey: UEJCTEPGOAHZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16067950
• PubChem SID: 164302599
• PubChem CID: 61644687

CALCULATED PROPERTIES

• Acid pKa: 11.262647
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8911455
• LogD (pH = 7.4): 2.8910866
• Log P: 2.8911462
• Molar Refractivity: 43.7648 cm^3
• Polarizability: 16.572224 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%