methyl 4-{[2-nitro-4-(trifluoromethyl)phenyl]amino}butanoate

• ChemBase ID: 42362
• Molecular Formular: C12H13F3N2O4
• Molecular Mass: 306.2378296
• Monoisotopic Mass: 306.08274157
• SMILES: c1(cc(ccc1NCCCC(=O)OC)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)CCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O4/c1-21-11(18)3-2-6-16-9-5-4-8(12(13,14)15)7-10(9)17(19)20/h4-5,7,16H,2-3,6H2,1H3
• InChIKey: ICGWUJJQMFOXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-nitro-4-(trifluoromethyl)phenyl]amino}butanoate
• IUPAC Traditional name: methyl 4-{[2-nitro-4-(trifluoromethyl)phenyl]amino}butanoate
• Synonyms: Methyl 4-[2-nitro-4-(trifluoromethyl)anilino]-butanoate; Methyl 4-[2-nitro-4-(trifluoromethyl)anilino]butyrate 97%; methyl 4-[2-nitro-4-(trifluoromethyl)anilino]butanoate

Database IDs

• CAS Number: 339101-25-6
• MDL Number: MFCD00793100
• PubChem SID: 162047125
• PubChem CID: 2775450

CALCULATED PROPERTIES

• Acid pKa: 13.132628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0634067
• LogD (pH = 7.4): 3.063408
• Log P: 3.063408
• Molar Refractivity: 68.8541 cm^3
• Polarizability: 24.728157 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%