4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide

• ChemBase ID: 85939
• Molecular Formular: C13H15Cl4NO
• Molecular Mass: 343.0763
• Monoisotopic Mass: 340.99077483
• SMILES: N(Cc1c(cccc1Cl)C)C(=O)CC(C(Cl)(Cl)Cl)C
• Canonical SMILES: O=C(CC(C(Cl)(Cl)Cl)C)NCc1c(C)cccc1Cl
• InChI: InChI=1S/C13H15Cl4NO/c1-8-4-3-5-11(14)10(8)7-18-12(19)6-9(2)13(15,16)17/h3-5,9H,6-7H2,1-2H3,(H,18,19)
• InChIKey: QJGBCHQEDVSZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide
• IUPAC Traditional name: 4,4,4-trichloro-N-[(2-chloro-6-methylphenyl)methyl]-3-methylbutanamide
• Synonyms: N1-(2-chloro-6-methylbenzyl)-4,4,4-trichloro-3-methylbutanamide

Database IDs

• MDL Number: MFCD00099830
• PubChem SID: 162073055
• PubChem CID: 2796855

CALCULATED PROPERTIES

• Acid pKa: 12.068464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3648043
• LogD (pH = 7.4): 4.364796
• Log P: 4.3648047
• Molar Refractivity: 82.96 cm^3
• Polarizability: 31.842821 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true