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

• ChemBase ID: 95657
• Molecular Formular: C11H8Cl3F3N2O2
• Molecular Mass: 363.5476296
• Monoisotopic Mass: 361.96034521
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(cc(c1)OC)C(F)(F)F
• Canonical SMILES: COc1cc(NC(=O)NC(=C(Cl)Cl)Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C11H8Cl3F3N2O2/c1-21-7-3-5(11(15,16)17)2-6(4-7)18-10(20)19-9(14)8(12)13/h2-4H,1H3,(H2,18,19,20)
• InChIKey: WUNQNZLJTFLRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121176
• PubChem SID: 162082306
• PubChem CID: 2780191

CALCULATED PROPERTIES

• Acid pKa: 11.677433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8916776
• LogD (pH = 7.4): 3.8916574
• Log P: 3.8916779
• Molar Refractivity: 95.8733 cm^3
• Polarizability: 27.623573 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true