4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 245804
• Molecular Formular: C9H15F3O
• Molecular Mass: 196.2100096
• Monoisotopic Mass: 196.10749976
• SMILES: C(C1(CCC(CC1)(C)C)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCC(CC1)(C)C)(F)F
• InChI: InChI=1S/C9H15F3O/c1-7(2)3-5-8(13,6-4-7)9(10,11)12/h13H,3-6H2,1-2H3
• InChIKey: UTPZFCMZNXOMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 4,4-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD20319873
• PubChem SID: 164301714
• PubChem CID: 64399341

CALCULATED PROPERTIES

• Acid pKa: 11.253
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7466238
• LogD (pH = 7.4): 2.7465637
• Log P: 2.7466247
• Molar Refractivity: 43.6389 cm^3
• Polarizability: 16.572224 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.998

Product Information

• Purity: 95%