3-[4-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 263580
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(c1ccc(C(CC(=O)O)C)cc1)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C11H11F3O2/c1-7(6-10(15)16)8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: DSJWDXJWTSIGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: 3-[4-(trifluoromethyl)phenyl]butanoic acid

Database IDs

• MDL Number: MFCD11172905
• PubChem SID: 164319490
• PubChem CID: 43211340

CALCULATED PROPERTIES

• Acid pKa: 4.1452236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8497738
• LogD (pH = 7.4): 0.15046206
• 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

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%