Alkaline Mineralization of Aryl Trifluoromethyl Groups Near Benzylic N-Heterocycles

A Serena L. DiLiberti study reports the defluorination of trifluoromethyl arenes bearing an ortho N-heterocycle upon reaction with potassium tert-butoxide in THF at ambient temperature. The dataset likely contains experimental results from 14 demonstrated examples of this reaction, with yields up to 85%. The findings, shared on figshare in May 2026, are intended to inform synthetic route design for targets containing these functional groups.

Use Cases

• Training reaction prediction models based on demonstrated defluorination examples.
• Benchmarking synthetic route optimization algorithms using the reported yield data.
• Informing computational chemistry studies on base-mediated defluorination mechanisms.

Strengths

• Includes 14 demonstrated reaction examples.
• Reports yields up to 85% for specific transformations.
• Dataset is 40.7 MB in size, suggesting detailed supplementary information.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data may reflect the specific experimental bias inherent to the single research study.

Provenance

Source

Serena L. DiLiberti via figshare.

Collection Method

Likely contains experimental data from a laboratory study on chemical defluorination.

Freshness

Last updated 2026-05-14 14:08:54; freshness should be verified.