2-chloro-N-[(2,6-dichlorophenyl)methyl]acetamide

• ChemBase ID: 81085
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: N(C(=O)CCl)Cc1c(cccc1Cl)Cl
• Canonical SMILES: ClCC(=O)NCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H8Cl3NO/c10-4-9(14)13-5-6-7(11)2-1-3-8(6)12/h1-3H,4-5H2,(H,13,14)
• InChIKey: XVSOEGURSBQWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,6-dichlorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2,6-dichlorophenyl)methyl]acetamide
• Synonyms: N1-(2,6-dichlorobenzyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00114309
• PubChem SID: 162068204
• PubChem CID: 2776918

CALCULATED PROPERTIES

• Acid pKa: 11.162451
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6632931
• LogD (pH = 7.4): 2.6632276
• Log P: 2.663294
• Molar Refractivity: 58.338 cm^3
• Polarizability: 22.74911 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true