N-(5-tert-butyl-2-acetamidophenyl)-2,2-dichloroacetamide

• ChemBase ID: 84337
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: N(c1cc(ccc1NC(=O)C)C(C)(C)C)C(=O)C(Cl)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1NC(=O)C(Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-8(19)17-10-6-5-9(14(2,3)4)7-11(10)18-13(20)12(15)16/h5-7,12H,1-4H3,(H,17,19)(H,18,20)
• InChIKey: GCEXGPUYQLHHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-tert-butyl-2-acetamidophenyl)-2,2-dichloroacetamide
• IUPAC Traditional name: N-(5-tert-butyl-2-acetamidophenyl)-2,2-dichloroacetamide
• Synonyms: N-[2-(acetylamino)-5-(tert-butyl)phenyl]-2,2-dichloroacetamide

Database IDs

• MDL Number: MFCD02180545
• PubChem SID: 162071453
• PubChem CID: 2781911

CALCULATED PROPERTIES

• Acid pKa: 11.768669
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.275251
• LogD (pH = 7.4): 3.2752335
• Log P: 3.2752512
• Molar Refractivity: 84.4257 cm^3
• Polarizability: 31.098246 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true