2-methyl-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 100419
• Molecular Formular: C12H11F3O3
• Molecular Mass: 260.2091496
• Monoisotopic Mass: 260.06602887
• SMILES: OC(=O)C(CC(=O)c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: CC(C(=O)O)CC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O3/c1-7(11(17)18)6-10(16)8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3,(H,17,18)
• InChIKey: XTARXFGEVMNZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: 2-methyl-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: 2-Methyl-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

Database IDs

• CAS Number: 75380-98-2
• MDL Number: MFCD04972252
• PubChem SID: 162087777
• PubChem CID: 17750453

CALCULATED PROPERTIES

• Acid pKa: 3.8937194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1648414
• LogD (pH = 7.4): -0.44023383
• Log P: 2.7765908
• Molar Refractivity: 57.9023 cm^3
• Polarizability: 21.384216 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant