4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 96566
• Molecular Formular: C11H3Cl4F3N2O
• Molecular Mass: 377.9615296
• Monoisotopic Mass: 375.89515811
• SMILES: n1(c2c(cc(cc2Cl)C(F)(F)F)Cl)c(=O)c(c(cn1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1n1ncc(c(c1=O)Cl)Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C11H3Cl4F3N2O/c12-5-1-4(11(16,17)18)2-6(13)9(5)20-10(21)8(15)7(14)3-19-20/h1-3H
• InChIKey: YHUPDMNQDDZRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyridazin-3-one
• Synonyms: 4,5-dichloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD01313340
• PubChem SID: 162083215
• PubChem CID: 2781727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.736171
• LogD (pH = 7.4): 4.736171
• Log P: 4.736171
• Molar Refractivity: 75.8011 cm^3
• Polarizability: 27.821234 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true