1,1,1-trifluoro-3-phenylpropan-2-yl N-(trichloroethenyl)carbamate

• ChemBase ID: 96459
• Molecular Formular: C12H9Cl3F3NO2
• Molecular Mass: 362.5595696
• Monoisotopic Mass: 360.96509623
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OC(C(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OC(C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C12H9Cl3F3NO2/c13-9(14)10(15)19-11(20)21-8(12(16,17)18)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)
• InChIKey: IWSFGMPNYCEEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-phenylpropan-2-yl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: 1,1,1-trifluoro-3-phenylpropan-2-yl N-(trichloroethenyl)carbamate
• Synonyms: 1-benzyl-2,2,2-trifluoroethyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00178723
• PubChem SID: 162083108
• PubChem CID: 2781538

CALCULATED PROPERTIES

• Acid pKa: 11.118603
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9110894
• LogD (pH = 7.4): 4.911017
• Log P: 4.9110904
• Molar Refractivity: 94.4161 cm^3
• Polarizability: 28.271559 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true