N'-[(2-chloro-6-fluorophenyl)methylidene]-2-(4,5-dichloro-1H-imidazol-1-yl)acetohydrazide

• ChemBase ID: 95867
• Molecular Formular: C12H8Cl3FN4O
• Molecular Mass: 349.5755232
• Monoisotopic Mass: 347.97477216
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)N/N=C/c1c(cccc1Cl)F
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)N/N=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C12H8Cl3FN4O/c13-8-2-1-3-9(16)7(8)4-18-19-10(21)5-20-6-17-11(14)12(20)15/h1-4,6H,5H2,(H,19,21)
• InChIKey: JSLLWIQBOAPSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2-chloro-6-fluorophenyl)methylidene]-2-(4,5-dichloro-1H-imidazol-1-yl)acetohydrazide
• IUPAC Traditional name: N'-[(2-chloro-6-fluorophenyl)methylidene]-2-(4,5-dichloroimidazol-1-yl)acetohydrazide
• Synonyms: N'1-(2-chloro-6-fluorobenzylidene)-2-(4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00123018
• PubChem SID: 162082516
• PubChem CID: 9582297

CALCULATED PROPERTIES

• Acid pKa: 11.645573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7773688
• LogD (pH = 7.4): 2.7787256
• Log P: 2.778765
• Molar Refractivity: 80.6086 cm^3
• Polarizability: 29.897964 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true