N-[3-(2-bromoacetamido)-4-chlorophenyl]butanamide

• ChemBase ID: 32328
• Molecular Formular: C12H14BrClN2O2
• Molecular Mass: 333.60876
• Monoisotopic Mass: 331.99271738
• SMILES: c1(NC(=O)CBr)cc(NC(=O)CCC)ccc1Cl
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)NC(=O)CBr)Cl
• InChI: InChI=1S/C12H14BrClN2O2/c1-2-3-11(17)15-8-4-5-9(14)10(6-8)16-12(18)7-13/h4-6H,2-3,7H2,1H3,(H,15,17)(H,16,18)
• InChIKey: JVSPTSFRBUGGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetamido)-4-chlorophenyl]butanamide
• IUPAC Traditional name: N-[3-(2-bromoacetamido)-4-chlorophenyl]butanamide
• Synonyms: N-{3-[(2-Bromoacetyl)amino]-4-chlorophenyl}butanamide

Database IDs

• MDL Number: MFCD12026609
• PubChem SID: 160995635
• PubChem CID: 46736651

CALCULATED PROPERTIES

• Acid pKa: 12.192051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9206548
• LogD (pH = 7.4): 2.920648
• Log P: 2.9206548
• Molar Refractivity: 77.5534 cm^3
• Polarizability: 28.49864 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false