3-(2-chloroacetamido)-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 231298
• Molecular Formular: C16H12ClF3N2O2
• Molecular Mass: 356.7268896
• Monoisotopic Mass: 356.05393997
• SMILES: C(c1cc(NC(=O)c2cc(NC(=O)CCl)ccc2)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12ClF3N2O2/c17-9-14(23)21-12-5-1-3-10(7-12)15(24)22-13-6-2-4-11(8-13)16(18,19)20/h1-8H,9H2,(H,21,23)(H,22,24)
• InChIKey: NQICBDPFUAPOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 3-(2-chloroacetamido)-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3-(2-Chloro-acetylamino)-N-(3-trifluoromethyl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03980967
• PubChem SID: 164287208
• PubChem CID: 2363664

CALCULATED PROPERTIES

• Acid pKa: 11.284889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7180326
• LogD (pH = 7.4): 3.7179794
• Log P: 3.7180333
• Molar Refractivity: 87.1814 cm^3
• Polarizability: 30.847328 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 199°C
• Hydrophobicity(logP): 3.91

Product Information

• Purity: 95%