4-(trifluoromethyl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one

• ChemBase ID: 253278
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1(c2c(n[nH]c1=O)CCC2)C(F)(F)F
• Canonical SMILES: O=c1[nH]nc2c(c1C(F)(F)F)CCC2
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14/h1-3H2,(H,13,14)
• InChIKey: OGPUKTLVBKZHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
• IUPAC Traditional name: 4-(trifluoromethyl)-2H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
• Synonyms: 4-(trifluoromethyl)-2,5,6,7-tetrahydro-3H-cyclopenta[c]pyridazin-3-one

Database IDs

• MDL Number: MFCD09040415
• PubChem SID: 164309188
• PubChem CID: 16227728

CALCULATED PROPERTIES

• Acid pKa: 8.517078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0950707
• LogD (pH = 7.4): 1.0672449
• Log P: 1.0954404
• Molar Refractivity: 42.9088 cm^3
• Polarizability: 15.286165 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%