4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 288911
• Molecular Formular: C8H11F3O3
• Molecular Mass: 212.1663496
• Monoisotopic Mass: 212.06602887
• SMILES: O=C(C1CCC(C(F)(F)F)(O)CC1)O
• Canonical SMILES: OC(=O)C1CCC(CC1)(O)C(F)(F)F
• InChI: InChI=1S/C8H11F3O3/c9-8(10,11)7(14)3-1-5(2-4-7)6(12)13/h5,14H,1-4H2,(H,12,13)
• InChIKey: FIUBKGKIMNZJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-Hydroxy-4-(trifluoromethyl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 1163729-47-2
• PubChem SID: 180674442
• PubChem CID: 57345813

CALCULATED PROPERTIES

• Acid pKa: 4.0114875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11615356
• LogD (pH = 7.4): -1.7702014
• Log P: 1.3823029
• Molar Refractivity: 40.8551 cm^3
• Polarizability: 15.592894 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%