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

• ChemBase ID: 100791
• Molecular Formular: C13H4F18N2O
• Molecular Mass: 546.1549176
• Monoisotopic Mass: 546.00362072
• SMILES: n1(nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H4F18N2O/c1-3(34)33-5(7(16,17)9(20,21)11(24,25)13(29,30)31)2-4(32-33)6(14,15)8(18,19)10(22,23)12(26,27)28/h2H,1H3
• InChIKey: LFLWTZBRQAFGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153612
• PubChem SID: 162087539
• PubChem CID: 2735830

CALCULATED PROPERTIES

• Acid pKa: 18.910574
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8626437
• LogD (pH = 7.4): 5.8626437
• Log P: 5.8626437
• Molar Refractivity: 68.4766 cm^3
• Polarizability: 25.500721 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant