3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 113219
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C(c1cc(NC(=O)CCC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-3,6H,4-5H2,(H,15,16)(H,17,18)
• InChIKey: RDBAUUCITWNACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-(3-Trifluoromethyl-phenyl)-succinamic acid

Database IDs

• CAS Number: 15386-93-3
• MDL Number: MFCD00029839
• PubChem SID: 162098335
• PubChem CID: 306262

CALCULATED PROPERTIES

• Acid pKa: 3.9732897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3785253
• LogD (pH = 7.4): -1.260522
• Log P: 1.9136674
• Molar Refractivity: 57.788 cm^3
• Polarizability: 20.776714 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.72376

Product Information

• Purity: 95+%