1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 281228
• Molecular Formular: C14H15F3O2
• Molecular Mass: 272.2629096
• Monoisotopic Mass: 272.10241438
• SMILES: C(c1cc(C2(C(=O)O)CCCCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F3O2/c15-14(16,17)11-6-4-5-10(9-11)13(12(18)19)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,18,19)
• InChIKey: SPIKZYQFSGJPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11037182
• PubChem SID: 180666759
• PubChem CID: 28937776

CALCULATED PROPERTIES

• Acid pKa: 4.20867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.14734
• LogD (pH = 7.4): 1.430285
• Log P: 4.4578233
• Molar Refractivity: 64.4156 cm^3
• Polarizability: 24.131376 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 4.318

Product Information

• Purity: 95%