N-(4-tert-butyl-2-chlorophenyl)-2-chloroacetamide

• ChemBase ID: 84323
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: N(c1ccc(cc1Cl)C(C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Cl)C(C)(C)C
• InChI: InChI=1S/C12H15Cl2NO/c1-12(2,3)8-4-5-10(9(14)6-8)15-11(16)7-13/h4-6H,7H2,1-3H3,(H,15,16)
• InChIKey: NXCMYHPONVFLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-2-chlorophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-tert-butyl-2-chlorophenyl)-2-chloroacetamide
• Synonyms: N1-[4-(tert-butyl)-2-chlorophenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00831557
• PubChem SID: 162071439
• PubChem CID: 2781886

CALCULATED PROPERTIES

• Acid pKa: 12.336947
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8974009
• LogD (pH = 7.4): 3.897396
• Log P: 3.8974009
• Molar Refractivity: 69.1449 cm^3
• Polarizability: 26.218077 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true