Description

1-Acetyl-3(5)-perfluorohexyl-5(3)-(trifluoromethyl)pyrazole (CAS No. 231301-29-4) is a highly fluorinated pyrazole derivative with the molecular formula C₁₂H₄F₁₆N₂O. This specialized compound features a perfluorohexyl group and a trifluoromethyl group attached to a pyrazole ring, further functionalized with an acetyl moiety. Its IUPAC name is 1-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone, reflecting its complex fluorinated structure.

This compound is designed for advanced research applications, particularly in the fields of fluorinated materials, agrochemicals, and pharmaceuticals. Its unique fluorinated backbone enhances lipophilicity, metabolic stability, and chemical resistance, making it valuable for developing high-performance materials or bioactive molecules. Supplied as a high-purity solid, it is rigorously tested for quality and consistency, ensuring reliable performance in synthetic and analytical workflows.

Properties

• CAS Number: 231301-29-4
• Complexity: 696
• IUPAC Name: 1-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• 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
• InChI Key: RLVHZEORBJJJJW-UHFFFAOYSA-N
• Exact Mass: 496.0068133
• Molecular Formula: C12H4F16N2O
• Molecular Weight: 496.15
• SMILES: CC(=O)N1C(=CC(=N1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Topological: 34.9
• Monoisotopic Mass: 496.0068133
• Synonyms: 231301-29-4, 1-Acetyl-3(5)-perfluorohexyl-5(3)-(trifluoromethyl)pyrazole, 1-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone, 1-Acetyl-3-(perfluorohexyl)-5-(trifluoromethyl)-1H-pyrazole, 1-(3-(Perfluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)ethan-1-one, 808764-36-5, 1-ACETYL-3-(PERFLUOROHEXYL)-5-(TRIFLUOROMETHYL)PYRAZOLE, AKOS007930696

Application

This fluorinated pyrazole derivative is primarily used as a building block in the synthesis of advanced materials, such as liquid crystals, coatings, and surfactants, where its perfluoroalkyl groups impart hydrophobicity and chemical resistance. It also serves as a key intermediate in pharmaceutical and agrochemical research, enabling the development of compounds with enhanced metabolic stability and bioavailability. Researchers leverage its unique structure to explore novel fluorinated molecules for specialty applications.

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