1-[3,5-bis(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea

• ChemBase ID: 95575
• Molecular Formular: C11H5Cl3F6N2O
• Molecular Mass: 401.5196192
• Monoisotopic Mass: 399.93716515
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H5Cl3F6N2O/c12-7(13)8(14)22-9(23)21-6-2-4(10(15,16)17)1-5(3-6)11(18,19)20/h1-3H,(H2,21,22,23)
• InChIKey: QWJZTLRKTDJIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• Synonyms: N-[3,5-di(trifluoromethyl)phenyl]-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00119699
• PubChem SID: 162082224
• PubChem CID: 2780011

CALCULATED PROPERTIES

• Acid pKa: 11.695779
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.9271975
• LogD (pH = 7.4): 4.927178
• Log P: 4.9271975
• Molar Refractivity: 95.3838 cm^3
• Polarizability: 26.724552 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true