3-[3-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 277272
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(c1cc(C(CC(=O)O)C)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O2/c1-7(5-10(15)16)8-3-2-4-9(6-8)11(12,13)14/h2-4,6-7H,5H2,1H3,(H,15,16)
• InChIKey: PYZVONNUQDBNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: 3-[3-(trifluoromethyl)phenyl]butanoic acid

Database IDs

• MDL Number: MFCD11172870
• PubChem SID: 164333182
• PubChem CID: 23456898

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.8497754
• LogD (pH = 7.4): 0.15046321
• Log P: 3.2204304
• Molar Refractivity: 52.4889 cm^3
• Polarizability: 19.411537 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1452255
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%