Analysis of Fluorinated Compounds by <sup>13</sup>C NMR: Addressing Difficulties and Providing Solutions :: October 31, 2018 :: ACD/Labs
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Webinar

Analysis of Fluorinated Compounds by 13C NMR: Addressing Difficulties and Providing Solutions

October 31, 2018, 10:00 EST | 15:00 GMT | 16:00 CET



In modern organic and medicinal chemistry, fluorine is used to enhance the chemical properties of molecules in many desirable ways. When substituted for hydrogen, the increased stability of the C-F bond can delay the metabolism of the molecule and forbid peroxide formation. As well, its heightened lipophilicity has a direct positive effect on the molecule's bioavailability [1]. Consequently, it is estimated that more than 20% of commercial pharmaceutical APIs, 30% of the top 15 prescribed pharmaceuticals, and 30% of agrochemicals contain at least one fluorine atom [2,3].

A challenge in the development of fluorine chemistry is the potential difficulty of interpreting 13C NMR spectra of fluorinated organic compounds. This is because 13C spectra are commonly recorded using only 1H broadband decoupling and the 13C-19F couplings are quite large and still present.

Join us for this 40 minute webinar to see the most efficient analysis methods for interpreting 13C NMR spectra of fluorinated compounds. We will be showing how the ACD/Labs software tools can help you achieve this.

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Intended Audience

  • Synthetic/Medicinal Chemists
  • NMR Spectroscopists
  • Students and post-doctoral researchers

Learning Objectives

In this webinar you will learn:

  • The challenges of using NMR to analyze fluorinated compounds
  • How to increase confidence in your analysis using basic NMR processing software
  • How ACD/Labs industry standard NMR Predictors can help with your analysis
  • How the new “Structure Aware” analysis tool can automatically remove inaccuracies from your C-F multiplet analysis

References

  1. Hagmann, William, K. “The Many Roles of Fluorine in Medicinal Chemistry” Journal of Medicinal Chemistry, 2008, 51, 4359-4369.
  2. Emsley, John, “Nature's building blocks: An A–Z guide to the elements (2nd ed.)”, Oxford University Press, 2011, p. 178.
  3. Swinson, Joel, "Fluorine – A vital element in the medicine chest", PharmaChem. Pharmaceutical Chemistry: 2005, 26–27.

Presented By

Dimitris Argyropoulos

Dr. Dimitris Argyropoulos (NMR Business Manager) was born in London, UK and obtained his PhD from the University of Athens, Greece. After a short stint at the Military Centre for Biological Research in Athens he moved to Varian Inc., in Darmstadt, Germany as an NMR Applications Chemist. In 2007 he accepted the position of NMR Applications Laboratory Manager for the new NMR Applications Lab of Varian in Oxford, UK. He remained in Oxford after Agilent purchased Varian, with added responsibilities in the FTMS, MRI and LC-MS laboratories. Since 2015 he has been working for ACD/Labs as an Application Scientist and, for the past year, as an NMR Business Manager. Dr. Argyropoulos has extensive experience in structure determination and characterization of small molecules using NMR spectroscopy and MS, as well as NMR investigation of biomolecules and materials. He has participated in numerous conferences over the years presenting about new software and hardware techniques used for structure elucidation.

Brent Pautler

Brent Pautler, Ph.D. (Application Scientist) obtained his Ph.D. from the University of Toronto where he gained valuable experience in complex mixture analysis by several spectroscopic and spectrometric methods including LC(GC)/MS, fluorescence spectroscopy, and NMR spectroscopy. Prior to his graduate work, he completed his B.Sc. in Chemistry at the University of Waterloo where he was heavily involved in a variety of research and student activities. After a brief Postdoctoral Fellowship at University of California Davis, Brent joined ACD/Labs where he is now an Application Scientist helping scientists apply ACD/Labs software to address their challenges.