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

• ChemBase ID: 93467
• Molecular Formular: C17H4F26N2O
• Molecular Mass: 746.1849432
• Monoisotopic Mass: 745.99084648
• SMILES: n1(nc(cc1C(F)(C(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)F)C(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)F)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)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/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3
• InChIKey: IQHPIVLECIKIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01075244
• PubChem SID: 162080152
• PubChem CID: 2735832

CALCULATED PROPERTIES

• Acid pKa: 18.910576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.665215
• LogD (pH = 7.4): 8.665215
• Log P: 8.665215
• Molar Refractivity: 87.1486 cm^3
• Polarizability: 33.122387 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant