[4-(propan-2-yl)phenyl]methyl N-(trichloroethenyl)carbamate

• ChemBase ID: 80991
• Molecular Formular: C13H14Cl3NO2
• Molecular Mass: 322.61476
• Monoisotopic Mass: 321.00901173
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)COC(=O)NC(=C(Cl)Cl)Cl)C
• InChI: InChI=1S/C13H14Cl3NO2/c1-8(2)10-5-3-9(4-6-10)7-19-13(18)17-12(16)11(14)15/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: JLQYBTBZMHFHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)phenyl]methyl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: (4-isopropylphenyl)methyl N-(trichloroethenyl)carbamate
• Synonyms: 4-isopropylbenzyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00119707
• PubChem SID: 162068110
• PubChem CID: 2776835

CALCULATED PROPERTIES

• Acid pKa: 11.132859
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8525743
• LogD (pH = 7.4): 4.852504
• Log P: 4.8525753
• Molar Refractivity: 98.7316 cm^3
• Polarizability: 30.423515 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true