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

• ChemBase ID: 42364
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: c1(cc(c(cc1)NCCCC(=O)OC)N)C(F)(F)F
• Canonical SMILES: COC(=O)CCCNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c1-19-11(18)3-2-6-17-10-5-4-8(7-9(10)16)12(13,14)15/h4-5,7,17H,2-3,6,16H2,1H3
• InChIKey: BHMRIWNNVWWWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00793102
• PubChem SID: 162047127
• PubChem CID: 2775322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5305458
• LogD (pH = 7.4): 1.6428592
• Log P: 1.6444978
• Molar Refractivity: 67.234 cm^3
• Polarizability: 23.79529 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

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

Product Information

• Purity: >95%