1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 93292
• Molecular Formular: C12H4F16N2O
• Molecular Mass: 496.1474112
• Monoisotopic Mass: 496.00681428
• SMILES: n1(C(=O)C)c(cc(n1)C(F)(F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: CC(=O)n1nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H4F16N2O/c1-3(31)30-5(7(15,16)17)2-4(29-30)6(13,14)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h2H,1H3
• InChIKey: RLVHZEORBJJJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-3-(perfluorohexyl)-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD01075245
• PubChem SID: 162079977
• PubChem CID: 2735863

CALCULATED PROPERTIES

• Acid pKa: 18.861683
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.162001
• LogD (pH = 7.4): 5.162001
• Log P: 5.162001
• Molar Refractivity: 63.8086 cm^3
• Polarizability: 23.598904 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant