CAS 1220696-59-2

3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Description:

3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is a chemical compound characterized by its complex structure, which includes a benzonitrile moiety and a difluoromethyl group, along with a boron-containing dioxaborolane. The presence of the difluoromethyl group suggests potential applications in medicinal chemistry, particularly in the development of pharmaceuticals, due to the unique electronic and steric properties imparted by the fluorine atoms. The dioxaborolane unit is notable for its ability to participate in various chemical reactions, including cross-coupling reactions, making this compound potentially useful in organic synthesis. The compound's structure may also influence its solubility, stability, and reactivity, which are critical factors in its application in research and industry. Additionally, the presence of the nitrile functional group can enhance the compound's polarity and may contribute to its biological activity. Overall, this compound exemplifies the intersection of organofluorine chemistry and boron chemistry, highlighting its potential utility in various chemical applications.

Formula: C₁₄H₁₆BF₂NO₂

InChI: InChI=1S/C14H16BF2NO2/c1-13(2)14(3,4)20-15(19-13)11-6-9(8-18)5-10(7-11)12(16)17/h5-7,12H,1-4H3

InChI key: InChIKey=OHECEKWRPPLHPJ-UHFFFAOYSA-N

SMILES: CC1(C)OB(OC1(C)C)C2=CC(C(F)F)=CC(C#N)=C2

Synonyms:

• Benzonitrile, 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
• 3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile