2-chloro-N-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-methylacetamide

• ChemBase ID: 233306
• Molecular Formular: C12H11Cl2F3N2O2
• Molecular Mass: 343.1291496
• Monoisotopic Mass: 342.01496762
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CN(C(=O)CCl)C)Cl
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C12H11Cl2F3N2O2/c1-19(11(21)5-13)6-10(20)18-7-2-3-9(14)8(4-7)12(15,16)17/h2-4H,5-6H2,1H3,(H,18,20)
• InChIKey: FIDIZQUVJTYZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-methylacetamide
• Synonyms: 2-chloro-N-(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-2-oxoethyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD04638756
• PubChem SID: 164289216
• PubChem CID: 2414094

CALCULATED PROPERTIES

• Acid pKa: 13.252879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.348586
• LogD (pH = 7.4): 2.3485854
• Log P: 2.348586
• Molar Refractivity: 74.1529 cm^3
• Polarizability: 27.134058 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165°C
• Hydrophobicity(logP): 3.19

Product Information

• Purity: 95%