methyl 4-[2-carbamoyl-1-(trifluoroacetamido)ethyl]benzoate

• ChemBase ID: 41169
• Molecular Formular: C13H13F3N2O4
• Molecular Mass: 318.2485296
• Monoisotopic Mass: 318.08274157
• SMILES: C(=O)(NC(CC(=O)N)c1ccc(C(=O)OC)cc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)C(NC(=O)C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C13H13F3N2O4/c1-22-11(20)8-4-2-7(3-5-8)9(6-10(17)19)18-12(21)13(14,15)16/h2-5,9H,6H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: SHFZCZSEFVTBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-carbamoyl-1-(trifluoroacetamido)ethyl]benzoate
• IUPAC Traditional name: methyl 4-[2-carbamoyl-1-(trifluoroacetamido)ethyl]benzoate
• Synonyms: Methyl 4-{3-amino-3-oxo-1-[(2,2,2-trifluoroacetyl)amino]propyl}benzenecarboxylate; Methyl 4-{3-amino-3-oxo-1-[(2,2,2-trifluoroacetyl) amino]propyl}benzenecarboxylate

Database IDs

• MDL Number: MFCD03791206
• PubChem SID: 162045932
• PubChem CID: 2783029

CALCULATED PROPERTIES

• Acid pKa: 5.47043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.755442
• LogD (pH = 7.4): 0.11609051
• Log P: 1.021487
• Molar Refractivity: 69.2871 cm^3
• Polarizability: 25.953726 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C; 231-233°C

Safety Information

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

Product Information

• Purity: >95%