rel-(1r,4r)-4-(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 798266
• Molecular Formular: C7H11F3O
• Molecular Mass: 168.1568496
• Monoisotopic Mass: 168.07619963
• SMILES: [C@@H]1(CC[C@@H](CC1)C(F)(F)F)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)C(F)(F)F
• InChI: InChI=1S/C7H11F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6,11H,1-4H2/t5-,6-
• InChIKey: VJUJYNJEPPWWHS-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: rel-(1r,4r)-4-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: trans-4-(Trifluoromethyl)cyclohexanol

Database IDs

• CAS Number: 75091-93-9

CALCULATED PROPERTIES

• Acid pKa: 18.08214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8450068
• LogD (pH = 7.4): 1.8450068
• Log P: 1.8450068
• Molar Refractivity: 34.682 cm^3
• Polarizability: 13.002458 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%