3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(2-chlorophenyl)urea

• ChemBase ID: 96407
• Molecular Formular: C13H8Cl2F3N3O
• Molecular Mass: 350.1233296
• Monoisotopic Mass: 348.99965191
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1ccccc1Cl
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8Cl2F3N3O/c14-8-3-1-2-4-9(8)19-12(22)21-11-6-7(13(16,17)18)5-10(15)20-11/h1-6H,(H2,19,20,21,22)
• InChIKey: OZBTZOHKAKRGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(2-chlorophenyl)urea
• IUPAC Traditional name: 3-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(2-chlorophenyl)urea
• Synonyms: N-(2-chlorophenyl)-N'-[6-chloro-4-(trifluoromethyl)-2-pyridyl]urea

Database IDs

• MDL Number: MFCD00220896
• PubChem SID: 162083056
• PubChem CID: 2781457

CALCULATED PROPERTIES

• Acid pKa: 10.599896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8015513
• LogD (pH = 7.4): 4.801295
• Log P: 4.801555
• Molar Refractivity: 80.854 cm^3
• Polarizability: 28.372005 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true