2-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylacetamide

• ChemBase ID: 229435
• Molecular Formular: C15H17Cl2NO2
• Molecular Mass: 314.20698
• Monoisotopic Mass: 313.06363415
• SMILES: C1(N(C(=O)CCl)C)(c2c(Cl)cccc2)C(=O)CCCC1
• Canonical SMILES: ClCC(=O)N(C1(CCCCC1=O)c1ccccc1Cl)C
• InChI: InChI=1S/C15H17Cl2NO2/c1-18(14(20)10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17/h2-3,6-7H,4-5,8-10H2,1H3
• InChIKey: OWNJTNDBCTYHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylacetamide
• Synonyms: 2-Chloro-N-[1-(2-chloro-phenyl)-2-oxo-cyclohexyl]-N-methyl-acetamide

Database IDs

• MDL Number: MFCD03656358
• PubChem SID: 164285345
• PubChem CID: 3776214

CALCULATED PROPERTIES

• Acid pKa: 19.220032
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4945889
• LogD (pH = 7.4): 3.4945889
• Log P: 3.4945889
• Molar Refractivity: 79.8729 cm^3
• Polarizability: 31.188496 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.417

Product Information

• Purity: 95%