3-(2,6-dichloropyridin-4-yl)-1-{[2-(trifluoromethyl)phenyl]amino}urea

• ChemBase ID: 96084
• Molecular Formular: C13H9Cl2F3N4O
• Molecular Mass: 365.1379696
• Monoisotopic Mass: 364.01055095
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1c(cccc1)C(F)(F)F)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H9Cl2F3N4O/c14-10-5-7(6-11(15)20-10)19-12(23)22-21-9-4-2-1-3-8(9)13(16,17)18/h1-6,21H,(H2,19,20,22,23)
• InChIKey: AJQMBACJVNDONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichloropyridin-4-yl)-1-{[2-(trifluoromethyl)phenyl]amino}urea
• IUPAC Traditional name: 3-(2,6-dichloropyridin-4-yl)-1-{[2-(trifluoromethyl)phenyl]amino}urea
• Synonyms: N1-(2,6-dichloro-4-pyridyl)-2-[2-(trifluoromethyl)phenyl]hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00114152
• PubChem SID: 162082733
• PubChem CID: 2780940

CALCULATED PROPERTIES

• Acid pKa: 11.890347
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.2882333
• LogD (pH = 7.4): 4.28822
• Log P: 4.2882333
• Molar Refractivity: 84.8273 cm^3
• Polarizability: 29.604336 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true