methyl 3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoate

• ChemBase ID: 42271
• Molecular Formular: C11H11F3N2O4
• Molecular Mass: 292.2112496
• Monoisotopic Mass: 292.0670915
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])NCCC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O4/c1-20-10(17)4-5-15-8-3-2-7(11(12,13)14)6-9(8)16(18)19/h2-3,6,15H,4-5H2,1H3
• InChIKey: ZMWWTDBPGFNEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoate
• Synonyms: Methyl 3-[2-nitro-4-(trifluoromethyl)anilino]-propanoate; methyl 3-[2-nitro-4-(trifluoromethyl)anilino]propanoate

Database IDs

• MDL Number: MFCD06659588
• PubChem SID: 162047034
• PubChem CID: 2764343

CALCULATED PROPERTIES

• Acid pKa: 13.090649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7747467
• LogD (pH = 7.4): 2.7747467
• Log P: 2.7747467
• Molar Refractivity: 65.1033 cm^3
• Polarizability: 22.941822 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 88 °C; 85-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%