3-(2-bromoacetamido)-N-(4-fluorophenyl)benzamide

• ChemBase ID: 32391
• Molecular Formular: C15H12BrFN2O2
• Molecular Mass: 351.1703832
• Monoisotopic Mass: 350.00661785
• SMILES: C(=O)(Nc1ccc(F)cc1)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H12BrFN2O2/c16-9-14(20)18-13-3-1-2-10(8-13)15(21)19-12-6-4-11(17)5-7-12/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: RIQPODNTBFSMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-(4-fluorophenyl)benzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-(4-fluorophenyl)benzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-(4-fluorophenyl)-benzamide

Database IDs

• MDL Number: MFCD12026662
• PubChem SID: 160995698
• PubChem CID: 46736708

CALCULATED PROPERTIES

• Acid pKa: 11.489855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1683817
• LogD (pH = 7.4): 3.1683486
• Log P: 3.168382
• Molar Refractivity: 84.4076 cm^3
• Polarizability: 30.290207 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