2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid

• ChemBase ID: 228331
• Molecular Formular: C12H13ClF3NO2
• Molecular Mass: 295.6853296
• Monoisotopic Mass: 295.058691
• SMILES: C(c1cc(c(NC(C(=O)O)C(C)C)cc1)Cl)(F)(F)F
• Canonical SMILES: CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)
• InChIKey: YKSHSSFDOHACTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid
• Synonyms: 2-(2-Chloro-4-trifluoromethyl-phenylamino)-3-methyl-butyric acid

Database IDs

• CAS Number: 76769-07-8
• MDL Number: MFCD00498470
• PubChem SID: 164284241
• PubChem CID: 3947643

CALCULATED PROPERTIES

• Acid pKa: 3.732131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0941458
• LogD (pH = 7.4): 0.5723518
• Log P: 3.86216
• Molar Refractivity: 66.6044 cm^3
• Polarizability: 24.379045 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.794

Product Information

• Purity: 95%