3-chloro-6-(2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazin-1-yl)pyridazine

• ChemBase ID: 96167
• Molecular Formular: C12H8ClF3N4
• Molecular Mass: 300.6669296
• Monoisotopic Mass: 300.03895862
• SMILES: n1nc(ccc1N/N=C/c1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(nn1)N/N=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N4/c13-10-5-6-11(20-18-10)19-17-7-8-1-3-9(4-2-8)12(14,15)16/h1-7H,(H,19,20)
• InChIKey: OWFFBLWQXNFNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazin-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazin-1-yl)pyridazine
• Synonyms: 4-(trifluoromethyl)benzaldehyde 1-(6-chloropyridazin-3-yl)hydrazone

Database IDs

• MDL Number: MFCD00277274
• PubChem SID: 162082816
• PubChem CID: 9582312

CALCULATED PROPERTIES

• Acid pKa: 12.766541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8977811
• LogD (pH = 7.4): 3.8991528
• Log P: 3.8996983
• Molar Refractivity: 74.2394 cm^3
• Polarizability: 25.010897 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true