4-chloro-N-[(4-chlorophenyl)methyl]butanamide

• ChemBase ID: 79211
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: N(C(=O)CCCCl)Cc1ccc(cc1)Cl
• Canonical SMILES: ClCCCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13Cl2NO/c12-7-1-2-11(15)14-8-9-3-5-10(13)6-4-9/h3-6H,1-2,7-8H2,(H,14,15)
• InChIKey: IAYCWBWVCSZDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-chlorophenyl)methyl]butanamide
• IUPAC Traditional name: 4-chloro-N-[(4-chlorophenyl)methyl]butanamide
• Synonyms: N1-(4-chlorobenzyl)-4-chlorobutanamide

Database IDs

• MDL Number: MFCD00828915
• PubChem SID: 162043974
• PubChem CID: 2774838

CALCULATED PROPERTIES

• Acid pKa: 13.746669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.584923
• LogD (pH = 7.4): 2.584923
• Log P: 2.5849233
• Molar Refractivity: 62.9876 cm^3
• Polarizability: 24.453478 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true