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

• ChemBase ID: 42503
• Molecular Formular: C11H13F3N2O2
• Molecular Mass: 262.2283296
• Monoisotopic Mass: 262.09291233
• SMILES: c1(cc(c(cc1)NCCC(=O)OC)N)C(F)(F)F
• Canonical SMILES: COC(=O)CCNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2/c1-18-10(17)4-5-16-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6,16H,4-5,15H2,1H3
• InChIKey: XVFVSISCZJXPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659595
• PubChem SID: 162047266
• PubChem CID: 2764462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2931076
• LogD (pH = 7.4): 1.3549875
• Log P: 1.3558366
• Molar Refractivity: 62.479 cm^3
• Polarizability: 21.994608 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%