3-(trichloroethenyl)-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase ID: 95578
• Molecular Formular: C10H6Cl3F3N2O
• Molecular Mass: 333.5216496
• Monoisotopic Mass: 331.94978052
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl3F3N2O/c11-7(12)8(13)18-9(19)17-6-4-2-1-3-5(6)10(14,15)16/h1-4H,(H2,17,18,19)
• InChIKey: NOGGDVWWPSIVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichloroethenyl)-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-(trichloroethenyl)-1-[2-(trifluoromethyl)phenyl]urea
• Synonyms: N-(1,2,2-Trichlorovinyl)-N'-[2-(trifluoromethyl)phenyl]urea

Database IDs

• MDL Number: MFCD00119704
• PubChem SID: 162082227
• PubChem CID: 2780018

CALCULATED PROPERTIES

• Acid pKa: 11.502741
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.049349
• LogD (pH = 7.4): 4.049318
• Log P: 4.0493493
• Molar Refractivity: 89.4101 cm^3
• Polarizability: 25.061668 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true