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

• ChemBase ID: 32401
• Molecular Formular: C15H11BrClFN2O2
• Molecular Mass: 385.6154432
• Monoisotopic Mass: 383.9676455
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H11BrClFN2O2/c16-8-14(21)19-10-3-1-2-9(6-10)15(22)20-11-4-5-13(18)12(17)7-11/h1-7H,8H2,(H,19,21)(H,20,22)
• InChIKey: RJVQBTWAPSVSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026672
• PubChem SID: 160995708
• PubChem CID: 46736717

CALCULATED PROPERTIES

• Acid pKa: 10.891059
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.772425
• LogD (pH = 7.4): 3.7722936
• Log P: 3.7724266
• Molar Refractivity: 89.2124 cm^3
• Polarizability: 32.28514 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