Description

1-Benzoyl-5-heptafluoropropyl-3-(trifluoromethyl)pyrazole (CAS No. 231301-27-2) is a highly fluorinated pyrazole derivative with the molecular formula C₁₄H₆F₁₀N₂O. This specialized compound features a benzoyl group at the 1-position, a heptafluoropropyl moiety at the 5-position, and a trifluoromethyl group at the 3-position of the pyrazole ring, making it a valuable fluorinated building block for synthetic chemistry applications. Its IUPAC name is [5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]-phenylmethanone. With its unique fluorinated structure, this compound is particularly useful in the development of pharmaceuticals, agrochemicals, and advanced materials where fluorine incorporation is desired for enhanced stability, lipophilicity, or bioactivity. The compound is supplied as a high-purity solid and should be stored under inert conditions to maintain stability.

Properties

• CAS Number: 231301-27-2
• Complexity: 553
• IUPAC Name: [5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]-phenyl-methanone
• InChI: InChI=1S/C14H6F10N2O/c15-11(16,13(20,21)14(22,23)24)9-6-8(12(17,18)19)25-26(9)10(27)7-4-2-1-3-5-7/h1-6H
• InChI Key: ONXMWQLGCPIQGX-UHFFFAOYSA-N
• Exact Mass: 408.03204444
• Molecular Formula: C14H6F10N2O
• Molecular Weight: 408.19
• SMILES: C1=CC=C(C=C1)C(=O)N2C(=CC(=N2)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Topological: 34.9
• Monoisotopic Mass: 408.03204444
• Synonyms: 231301-27-2, 1-Benzoyl-5-heptafluoropropyl-3-(trifluoromethyl)pyrazole, [5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]-phenyl-methanone, [5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]-phenylmethanone, 1-Benzoyl-5(3)-heptafluoropropyl)-3(5)-(trifluoromethyl)pyrazole, 1-Benzoyl-5(3)-heptafluoropropyl-3(5)-(trifluoromethyl)pyrazole, MFCD00153648, AKOS025213994, 1-BENZOYL-3(5)-TRIFLUOROMETHYL-5(3)-(HEPTAFLUORO-1-PROPYL)PYRAZOLE

Application

1-Benzoyl-5-heptafluoropropyl-3-(trifluoromethyl)pyrazole serves as a versatile intermediate in the synthesis of fluorinated heterocycles, particularly in pharmaceutical and agrochemical research. Its electron-withdrawing fluorinated groups make it suitable for designing bioactive molecules with improved metabolic stability and membrane permeability. Researchers utilize this compound in cross-coupling reactions and as a precursor for further functionalization in medicinal chemistry. Additionally, it may find applications in materials science for developing fluorinated polymers or liquid crystals with unique properties.

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