2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide

• ChemBase ID: 253966
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)Cl)CC
• Canonical SMILES: CCC(c1ccc(cc1)Cl)NC(=O)CCl
• InChI: InChI=1S/C11H13Cl2NO/c1-2-10(14-11(15)7-12)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)
• InChIKey: WDGQEEFEABQVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide

Database IDs

• MDL Number: MFCD09971336
• PubChem SID: 164309876
• PubChem CID: 42940860

CALCULATED PROPERTIES

• Acid pKa: 11.099112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9983459
• LogD (pH = 7.4): 2.9982698
• Log P: 2.9983468
• Molar Refractivity: 62.476 cm^3
• Polarizability: 24.455742 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%