4-(1,2,2,2-tetrachloroethyl)phenyl N,N-dimethylcarbamate

• ChemBase ID: 84170
• Molecular Formular: C11H11Cl4NO2
• Molecular Mass: 331.02254
• Monoisotopic Mass: 328.95438932
• SMILES: O(c1ccc(cc1)C(C(Cl)(Cl)Cl)Cl)C(=O)N(C)C
• Canonical SMILES: ClC(C(Cl)(Cl)Cl)c1ccc(cc1)OC(=O)N(C)C
• InChI: InChI=1S/C11H11Cl4NO2/c1-16(2)10(17)18-8-5-3-7(4-6-8)9(12)11(13,14)15/h3-6,9H,1-2H3
• InChIKey: IQNSHBDJCCHHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,2,2-tetrachloroethyl)phenyl N,N-dimethylcarbamate
• IUPAC Traditional name: 4-(1,2,2,2-tetrachloroethyl)phenyl N,N-dimethylcarbamate
• Synonyms: 4-(1,2,2,2-tetrachloroethyl)phenyl N,N-dimethylcarbamate

Database IDs

• MDL Number: MFCD00108811
• PubChem SID: 162071286
• PubChem CID: 2781575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9164786
• LogD (pH = 7.4): 3.9164786
• Log P: 3.9164786
• Molar Refractivity: 75.1521 cm^3
• Polarizability: 28.96862 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true