2,6-dichloro-4-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyridine

• ChemBase ID: 96098
• Molecular Formular: C13H8Cl2F3N3
• Molecular Mass: 334.1239296
• Monoisotopic Mass: 333.00473729
• SMILES: n1c(cc(cc1Cl)/C=N/Nc1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(/C=N/Nc2cccc(c2)C(F)(F)F)cc(n1)Cl
• InChI: InChI=1S/C13H8Cl2F3N3/c14-11-4-8(5-12(15)20-11)7-19-21-10-3-1-2-9(6-10)13(16,17)18/h1-7,21H
• InChIKey: CFEVPQLROGXWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyridine
• Synonyms: 2,6-dichloroisonicotinaldehyde 4-[3-(trifluoromethyl)phenyl]hydrazone

Database IDs

• MDL Number: MFCD09998134
• PubChem SID: 162082747
• PubChem CID: 5709340

CALCULATED PROPERTIES

• Acid pKa: 16.807278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1077385
• LogD (pH = 7.4): 5.109148
• Log P: 5.1092324
• Molar Refractivity: 79.9287 cm^3
• Polarizability: 27.835512 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false