3-(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 51384
• Molecular Formular: C7H11F3O
• Molecular Mass: 168.1568496
• Monoisotopic Mass: 168.07619963
• SMILES: C1(CC(CCC1)C(F)(F)F)O
• Canonical SMILES: OC1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C7H11F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h5-6,11H,1-4H2
• InChIKey: WGZGFRDYYXKLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 3-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 3-(trifluoromethyl)cyclohexan-1-ol; 3-(Trifluoromethyl)cyclohexanol

Database IDs

• CAS Number: 454-63-7
• MDL Number: MFCD00102143
• PubChem SID: 162056147
• PubChem CID: 2777487

CALCULATED PROPERTIES

• Acid pKa: 15.236982
• 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

Physical Property

• Hydrophobicity(logP): 1.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%