2-chloro-N-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 234454
• Molecular Formular: C14H15Cl2F3N2O2
• Molecular Mass: 371.1823096
• Monoisotopic Mass: 370.04626775
• SMILES: c1(C(F)(F)F)c(NC(=O)CN(C(=O)CCl)C(C)C)ccc(c1)Cl
• Canonical SMILES: ClCC(=O)N(C(C)C)CC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H15Cl2F3N2O2/c1-8(2)21(13(23)6-15)7-12(22)20-11-4-3-9(16)5-10(11)14(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,20,22)
• InChIKey: NCFQQSCEJZFFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-isopropylacetamide
• Synonyms: 2-chloro-N-(2-{[4-chloro-2-(trifluoromethyl)phenyl]amino}-2-oxoethyl)-N-isopropylacetamide

Database IDs

• MDL Number: MFCD05270870
• PubChem SID: 164290364
• PubChem CID: 2103995

CALCULATED PROPERTIES

• Acid pKa: 12.2774515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.121969
• LogD (pH = 7.4): 3.1219635
• Log P: 3.121969
• Molar Refractivity: 83.3203 cm^3
• Polarizability: 30.708801 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%