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Record W4402672827 · doi:10.1021/acsorginorgau.4c00038

Copper-Mediated −CF(OCF<sub>3</sub>)(CF<sub>2</sub>H) Transfer to Organic Electrophiles

2024· article· en· W4402672827 on OpenAlexafffund
Behnaz Ghaffari, Luana L. T. N. Porto, Nicole Johnson, Jeffrey S. Ovens, Christian Ehm, R. Tom Baker

Bibliographic record

VenueACS Organic & Inorganic Au · 2024
Typearticle
Languageen
FieldPharmacology, Toxicology and Pharmaceutics
TopicFluorine in Organic Chemistry
Canadian institutionsUniversity of Ottawa
FundersNatural Sciences and Engineering Research Council of CanadaMinistero dello Sviluppo EconomicoMitacsCanada Research ChairsArkemaCanada Foundation for InnovationOntario Ministry of Economic Development and InnovationUniversity of OttawaUniversità degli Studi di Napoli Federico II
KeywordsElectrophileTransfer (computing)CopperChemistryOrganic chemistryComputer scienceCatalysisParallel computing

Abstract

fetched live from OpenAlex

High Resolution Image Download MS PowerPoint Slide The integration of fluorine into medicinal compounds has become a widely used strategy to improve the biochemical and therapeutic properties of drugs. Inclusion of −CF 2 H and −OCF 3 fluoroalkyl groups has garnered attention due to their bioisosteric properties, enhanced lipophilicity, and potential hydrogen-bonding capability in bioactive substances. In this study, we prepared a series of stable Cu[CF(OCF 3 )(CF 2 H)]L n complexes by insertion of commercially available perfluoro(methyl vinyl ether), CF 2 ═CF(OCF 3 ), into Cu–H bonds derived from Stryker’s reagent, [CuH(PPh 3 )] 6, using ancillary ligands L. Notably, certain of these complexes effectively transfer the fluoroalkyl group to aroyl chlorides. Through reaction optimization and computational analysis, we identified dimethylsulfoxide as a pivotal coligand, playing a distinctive role in enabling the fluoroalkylation of a range of aroyl chlorides and aryl iodides. The latter also benefits from addition of CuBr to abstract PPh 3, generating solvent-stabilized Cu[CF(OCF 3 )(CF 2 H)]. These methodologies allow for the introduction of geminal −OCF 3 and −CF 2 H groups in a single transformation.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.001
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Research integrity, Insufficient payload (model declined to judge)
Consensus categoriesMeta-epidemiology (narrow), Research integrity, Insufficient payload (model declined to judge)
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.013
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.001
Meta-epidemiology (narrow)0.0020.002
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0010.004
Science and technology studies0.0010.001
Scholarly communication0.0000.001
Open science0.0020.001
Research integrity0.0020.004
Insufficient payload (model declined to judge)0.0070.020

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.029
GPT teacher head0.322
Teacher spread0.293 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; both teacher heads agree on what is shown here.

Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations3
Published2024
Admission routes2
Has abstractyes

Explore more

Same venueACS Organic & Inorganic AuSame topicFluorine in Organic ChemistryFrench-language works237,207