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

• ChemBase ID: 42502
• Molecular Formular: C11H11F3N2O4
• Molecular Mass: 292.2112496
• Monoisotopic Mass: 292.0670915
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])NCCCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O4/c12-11(13,14)7-3-4-8(9(6-7)16(19)20)15-5-1-2-10(17)18/h3-4,6,15H,1-2,5H2,(H,17,18)
• InChIKey: RKFUORRKPYWPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65783-35-9
• MDL Number: MFCD00586806
• PubChem SID: 162047265
• PubChem CID: 2764461

CALCULATED PROPERTIES

• Acid pKa: 3.3646512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.795968
• LogD (pH = 7.4): -0.49412027
• Log P: 2.9175138
• Molar Refractivity: 65.0892 cm^3
• Polarizability: 22.723356 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98 °C; 95-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%