3-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 259493
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C(C1CC(C(=O)O)CCC1)(F)(F)F
• Canonical SMILES: OC(=O)C1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
• InChIKey: CJMWFGSSEGRSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 3-(trifluoromethyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09813455
• PubChem SID: 164315403
• PubChem CID: 13642468

CALCULATED PROPERTIES

• Acid pKa: 4.0852656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0266584
• LogD (pH = 7.4): -0.6536727
• Log P: 2.45447
• Molar Refractivity: 39.2524 cm^3
• Polarizability: 14.846275 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%