1-(2-cyano-3-fluorophenyl)-3-(trichloroethenyl)urea

• ChemBase ID: 95607
• Molecular Formular: C10H5Cl3FN3O
• Molecular Mass: 308.5236032
• Monoisotopic Mass: 306.94822306
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(c(ccc1)F)C#N
• Canonical SMILES: N#Cc1c(cccc1F)NC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl3FN3O/c11-8(12)9(13)17-10(18)16-7-3-1-2-6(14)5(7)4-15/h1-3H,(H2,16,17,18)
• InChIKey: SYYKPXBKWQUIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyano-3-fluorophenyl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(2-cyano-3-fluorophenyl)-3-(trichloroethenyl)urea
• Synonyms: N-(2-cyano-3-fluorophenyl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00119999
• PubChem SID: 162082256
• PubChem CID: 2780075

CALCULATED PROPERTIES

• Acid pKa: 11.280746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.170298
• LogD (pH = 7.4): 3.170246
• Log P: 3.1702988
• Molar Refractivity: 89.3744 cm^3
• Polarizability: 25.310219 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true