5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one


Chemical Name: 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
CAS Number: 123557-91-5
Product Number: AG000KSV(AGN-PC-0L9BZ2)
Synonyms:
MDL No:
Molecular Formula: C17H21F3O3
Molecular Weight: 330.3420

Identification/Properties


Computed Properties
Molecular Weight:
330.347g/mol
XLogP3:
5.1
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
6
Rotatable Bond Count:
2
Exact Mass:
330.144g/mol
Monoisotopic Mass:
330.144g/mol
Topological Polar Surface Area:
46.5A^2
Heavy Atom Count:
23
Formal Charge:
0
Complexity:
487
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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Chemical Structure



5,7-Bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)-2(3H)-benzofuranone is a versatile compound that finds application in chemical synthesis as a key building block in the creation of diverse organic molecules. Its unique structure, characterized by the presence of hydroxy, trifluoromethyl, and tert-butyl groups, imparts valuable properties to the compound that are beneficial in various synthetic processes.One important application of 5,7-Bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)-2(3H)-benzofuranone is as a precursor in the formation of complex pharmaceutical compounds. The presence of the hydroxy group allows for facile functionalization, enabling the introduction of different functional groups to tailor the properties of the final product. Additionally, the trifluoromethyl group can enhance the bioactivity and metabolic stability of the resulting molecules, making them potentially more effective as therapeutic agents.Furthermore, the tert-butyl groups contribute to the overall steric hindrance of the compound, influencing its reactivity and selectivity in various chemical reactions. This can be particularly advantageous in the selective formation of specific structural motifs or in controlling regioselectivity during complex molecule synthesis.Overall, the strategic incorporation of 5,7-Bis(1,1-dimethylethyl)-3-hydroxy-3-(trifluoromethyl)-2(3H)-benzofuranone in chemical synthesis allows for the construction of intricate organic compounds with tailored properties, making it a valuable tool in the arsenal of synthetic chemists.