N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide

• ChemBase ID: 84328
• Molecular Formular: C12H13Cl4NO
• Molecular Mass: 329.04972
• Monoisotopic Mass: 326.97512476
• SMILES: N(c1ccc(cc1Cl)C(C)(C)C)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Nc1ccc(cc1Cl)C(C)(C)C
• InChI: InChI=1S/C12H13Cl4NO/c1-11(2,3)7-4-5-9(8(13)6-7)17-10(18)12(14,15)16/h4-6H,1-3H3,(H,17,18)
• InChIKey: LRCRPLNVUBDESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089926
• PubChem SID: 162071444
• PubChem CID: 2781894

CALCULATED PROPERTIES

• Acid pKa: 11.268335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.112445
• LogD (pH = 7.4): 5.1123896
• Log P: 5.1124454
• Molar Refractivity: 79.9063 cm^3
• Polarizability: 30.027704 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false