1-(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 245841
• Molecular Formular: C7H11F3O
• Molecular Mass: 168.1568496
• Monoisotopic Mass: 168.07619963
• SMILES: C(C1(O)CCCCC1)(F)(F)F
• Canonical SMILES: FC(C1(O)CCCCC1)(F)F
• InChI: InChI=1S/C7H11F3O/c8-7(9,10)6(11)4-2-1-3-5-6/h11H,1-5H2
• InChIKey: WUVULQQNELULBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13659426
• PubChem SID: 164301751
• PubChem CID: 11275228

CALCULATED PROPERTIES

• Acid pKa: 11.254932
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1595576
• LogD (pH = 7.4): 2.1594977
• Log P: 2.1595583
• Molar Refractivity: 34.6152 cm^3
• Polarizability: 13.003171 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%