N-(3-amino-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 23128
• Molecular Formular: C14H11Cl3N2O2
• Molecular Mass: 345.60834
• Monoisotopic Mass: 343.98861064
• SMILES: c1(cc(NC(=O)COc2c(cc(cc2)Cl)Cl)ccc1Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H11Cl3N2O2/c15-8-1-4-13(11(17)5-8)21-7-14(20)19-9-2-3-10(16)12(18)6-9/h1-6H,7,18H2,(H,19,20)
• InChIKey: VSNKJQGDDJYBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(2,4-dichlorophenoxy) acetamide

Database IDs

• MDL Number: MFCD09997319
• PubChem SID: 160986435
• PubChem CID: 28306617

CALCULATED PROPERTIES

• Acid pKa: 12.539759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.710861
• LogD (pH = 7.4): 3.7110622
• Log P: 3.711068
• Molar Refractivity: 85.9979 cm^3
• Polarizability: 32.342873 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false