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

• ChemBase ID: 96414
• Molecular Formular: C13H7Cl3F3N3O
• Molecular Mass: 384.5683896
• Monoisotopic Mass: 382.96067956
• SMILES: N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1ccc(cc1Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)Nc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7Cl3F3N3O/c14-7-1-2-9(8(15)5-7)20-12(23)22-11-4-6(13(17,18)19)3-10(16)21-11/h1-5H,(H2,20,21,22,23)
• InChIKey: DTWZOTDCNKCZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220904
• PubChem SID: 162083063
• PubChem CID: 2781467

CALCULATED PROPERTIES

• Acid pKa: 10.590988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4055963
• LogD (pH = 7.4): 5.405334
• Log P: 5.4056
• Molar Refractivity: 85.6588 cm^3
• Polarizability: 30.363155 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false