N-[2,4-dichloro-5-(propan-2-yloxy)phenyl]acetamide

• ChemBase ID: 82919
• Molecular Formular: C11H13Cl2NO2
• Molecular Mass: 262.13242
• Monoisotopic Mass: 261.03233402
• SMILES: N(c1c(cc(c(c1)OC(C)C)Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(OC(C)C)c(cc1Cl)Cl
• InChI: InChI=1S/C11H13Cl2NO2/c1-6(2)16-11-5-10(14-7(3)15)8(12)4-9(11)13/h4-6H,1-3H3,(H,14,15)
• InChIKey: QPJSUIGXIBEQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,4-dichloro-5-(propan-2-yloxy)phenyl]acetamide
• IUPAC Traditional name: N-(2,4-dichloro-5-isopropoxyphenyl)acetamide
• Synonyms: 2,4-Dichloro-5-(2-propyloxy)acetanilide

Database IDs

• MDL Number: MFCD02683782
• PubChem SID: 162070038
• PubChem CID: 2736079

CALCULATED PROPERTIES

• Acid pKa: 12.634079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0347571
• LogD (pH = 7.4): 3.0347548
• Log P: 3.0347571
• Molar Refractivity: 66.1612 cm^3
• Polarizability: 25.2397 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant