N-[1-(4-bromophenyl)propyl]-2-chloroacetamide

• ChemBase ID: 238886
• Molecular Formular: C11H13BrClNO
• Molecular Mass: 290.58402
• Monoisotopic Mass: 288.98690372
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)Br)CC
• Canonical SMILES: CCC(c1ccc(cc1)Br)NC(=O)CCl
• InChI: InChI=1S/C11H13BrClNO/c1-2-10(14-11(15)7-13)8-3-5-9(12)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)
• InChIKey: OWCKJSSTWUEOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-bromophenyl)propyl]-2-chloroacetamide
• IUPAC Traditional name: N-[1-(4-bromophenyl)propyl]-2-chloroacetamide
• Synonyms: N-[1-(4-bromophenyl)propyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655184
• PubChem SID: 164294796
• PubChem CID: 4982836

CALCULATED PROPERTIES

• Acid pKa: 11.091212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1630538
• LogD (pH = 7.4): 3.1629763
• Log P: 3.1630547
• Molar Refractivity: 65.294 cm^3
• Polarizability: 25.405918 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%