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

• ChemBase ID: 228391
• Molecular Formular: C10H9F3N2O4
• Molecular Mass: 278.1846696
• Monoisotopic Mass: 278.05144144
• SMILES: c1([N+](=O)[O-])c(NC(C(=O)O)C)ccc(C(F)(F)F)c1
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
• InChI: InChI=1S/C10H9F3N2O4/c1-5(9(16)17)14-7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-5,14H,1H3,(H,16,17)
• InChIKey: NSZTZQLWLHTSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid
• Synonyms: 2-(2-Nitro-4-trifluoromethyl-phenylamino)-propionic acid

Database IDs

• MDL Number: MFCD00706626
• PubChem SID: 164284301
• PubChem CID: 3540588

CALCULATED PROPERTIES

• Acid pKa: 3.2608395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74065304
• LogD (pH = 7.4): -0.47350043
• Log P: 2.9606042
• Molar Refractivity: 60.1287 cm^3
• Polarizability: 20.946276 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%