2-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 95282
• Molecular Formular: C17H14Cl2F3NO2
• Molecular Mass: 392.1997696
• Monoisotopic Mass: 391.03536871
• SMILES: N(c1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F
• InChI: InChI=1S/C17H14Cl2F3NO2/c1-9-5-12(6-10(2)16(9)19)25-14-4-3-11(17(20,21)22)7-13(14)23-15(24)8-18/h3-7H,8H2,1-2H3,(H,23,24)
• InChIKey: IMJHCQSRDFGBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: N1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00097885
• PubChem SID: 162081932
• PubChem CID: 2779496

CALCULATED PROPERTIES

• Acid pKa: 11.765876
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.757323
• LogD (pH = 7.4): 5.757305
• Log P: 5.7573233
• Molar Refractivity: 92.7759 cm^3
• Polarizability: 33.977997 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false