4-{[2-amino-4-(trifluoromethyl)phenyl]amino}butanoic acid

• ChemBase ID: 42269
• Molecular Formular: C11H13F3N2O2
• Molecular Mass: 262.2283296
• Monoisotopic Mass: 262.09291233
• SMILES: c1(cc(c(cc1)NCCCC(=O)O)N)C(F)(F)F
• Canonical SMILES: OC(=O)CCCNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2/c12-11(13,14)7-3-4-9(8(15)6-7)16-5-1-2-10(17)18/h3-4,6,16H,1-2,5,15H2,(H,17,18)
• InChIKey: BYGREIBMABZIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-amino-4-(trifluoromethyl)phenyl]amino}butanoic acid
• IUPAC Traditional name: 4-{[2-amino-4-(trifluoromethyl)phenyl]amino}butanoic acid
• Synonyms: 4-[2-Amino-4-(trifluoromethyl)anilino]-butanoic acid; 4-[2-amino-4-(trifluoromethyl)anilino]butanoic acid

Database IDs

• MDL Number: MFCD06659587
• PubChem SID: 162047032
• PubChem CID: 2764342

CALCULATED PROPERTIES

• Acid pKa: 4.396358
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35914284
• LogD (pH = 7.4): -1.303244
• Log P: 0.6074107
• Molar Refractivity: 62.4649 cm^3
• Polarizability: 21.77 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 147 °C; 144-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%