6-chloro-N-[2-(4-chlorophenyl)ethyl]hexanamide

• ChemBase ID: 81176
• Molecular Formular: C14H19Cl2NO
• Molecular Mass: 288.21276
• Monoisotopic Mass: 287.08436959
• SMILES: O=C(NCCc1ccc(cc1)Cl)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H19Cl2NO/c15-10-3-1-2-4-14(18)17-11-9-12-5-7-13(16)8-6-12/h5-8H,1-4,9-11H2,(H,17,18)
• InChIKey: XPHXVCKJDHZTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(4-chlorophenyl)ethyl]hexanamide
• IUPAC Traditional name: 6-chloro-N-[2-(4-chlorophenyl)ethyl]hexanamide
• Synonyms: 6-chloro-N-(4-chlorophenethyl)hexanamide

Database IDs

• MDL Number: MFCD02089581
• PubChem SID: 162068295
• PubChem CID: 2777018

CALCULATED PROPERTIES

• Acid pKa: 14.592978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.762721
• LogD (pH = 7.4): 3.7627218
• Log P: 3.7627218
• Molar Refractivity: 76.9446 cm^3
• Polarizability: 29.958454 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true