(pentamethylphenyl)methyl N-(trichloroethenyl)carbamate

• ChemBase ID: 80994
• Molecular Formular: C15H18Cl3NO2
• Molecular Mass: 350.66792
• Monoisotopic Mass: 349.04031186
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C15H18Cl3NO2/c1-7-8(2)10(4)12(11(5)9(7)3)6-21-15(20)19-14(18)13(16)17/h6H2,1-5H3,(H,19,20)
• InChIKey: PMFPDCBOVWYXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylphenyl)methyl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: (pentamethylphenyl)methyl N-(trichloroethenyl)carbamate
• Synonyms: 2,3,4,5,6-pentamethylbenzyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00119710
• PubChem SID: 162068113
• PubChem CID: 2776837

CALCULATED PROPERTIES

• Acid pKa: 11.132827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.174672
• LogD (pH = 7.4): 6.1746016
• Log P: 6.174673
• Molar Refractivity: 109.7468 cm^3
• Polarizability: 33.78472 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false