N-[3-(2-bromoacetamido)phenyl]benzamide

• ChemBase ID: 32383
• Molecular Formular: C15H13BrN2O2
• Molecular Mass: 333.17992
• Monoisotopic Mass: 332.01603967
• SMILES: C(=O)(Nc1cc(NC(=O)CBr)ccc1)c1ccccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H13BrN2O2/c16-10-14(19)17-12-7-4-8-13(9-12)18-15(20)11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19)(H,18,20)
• InChIKey: FJDFOUVXOSKAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetamido)phenyl]benzamide
• IUPAC Traditional name: N-[3-(2-bromoacetamido)phenyl]benzamide
• Synonyms: N-{3-[(2-Bromoacetyl)amino]phenyl}benzamide

Database IDs

• MDL Number: MFCD07573788
• PubChem SID: 160995690
• PubChem CID: 46736702

CALCULATED PROPERTIES

• Acid pKa: 11.637682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0256798
• LogD (pH = 7.4): 3.0256562
• Log P: 3.02568
• Molar Refractivity: 84.1912 cm^3
• Polarizability: 30.499763 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false