2-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 259978
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C(C1C(C(=O)O)CCCC1)(F)(F)F
• Canonical SMILES: OC(=O)C1CCCCC1C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h5-6H,1-4H2,(H,12,13)
• InChIKey: RAGWFGSHOZGADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(trifluoromethyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09811959
• PubChem SID: 164315888
• PubChem CID: 18071376

CALCULATED PROPERTIES

• Acid pKa: 4.077057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0188141
• LogD (pH = 7.4): -0.6587494
• Log P: 2.45447
• Molar Refractivity: 39.2524 cm^3
• Polarizability: 14.846283 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%