3,5-bis(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 94731
• Molecular Formular: C8H10F6O
• Molecular Mass: 236.1548192
• Monoisotopic Mass: 236.06358426
• SMILES: OC1CC(CC(C1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC1CC(CC(C1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H10F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h4-6,15H,1-3H2
• InChIKey: AUAIIBAFJHEYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 3,5-Bis(trifluoromethyl)cyclohexanol 98%

Database IDs

• MDL Number: MFCD00662346
• PubChem SID: 162081385
• PubChem CID: 12579043

CALCULATED PROPERTIES

• Polarizability: 14.762038 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.211759
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4093204
• LogD (pH = 7.4): 2.4093204
• Log P: 2.4093204
• Molar Refractivity: 40.0885 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant