6-methyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 253280
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1(C(F)(F)F)c(=O)[nH]nc(c1)C
• Canonical SMILES: FC(c1cc(C)n[nH]c1=O)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-2-4(6(7,8)9)5(12)11-10-3/h2H,1H3,(H,11,12)
• InChIKey: ZLPLEWTVXFKICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-methyl-4-(trifluoromethyl)-2H-pyridazin-3-one
• Synonyms: 6-methyl-4-(trifluoromethyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD08447531
• PubChem SID: 164309190
• PubChem CID: 11435269

CALCULATED PROPERTIES

• Acid pKa: 8.245894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46238995
• LogD (pH = 7.4): 0.41219303
• Log P: 0.46307996
• Molar Refractivity: 35.727 cm^3
• Polarizability: 12.424673 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.743

Product Information

• Purity: 95%