Efficient logP determination by automated, spatially encoded 19 F NMR Spectroscopy

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Wood, Susanna and Gordon, Fiona and Stein, Robin and Howard, Mark and Parkinson, John (2026) Efficient logP determination by automated, spatially encoded 19 F NMR Spectroscopy. RSC Medicinal Chemistry. ISSN 2632-8682 (https://doi.org/10.1039/D5MD00678C)

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Abstract

We report a straightforward method for direct determination of logP by slice-selective 19F NMR spectroscopy utilising a single NMR sample. Our technique uses a partitioned NMR sample of n-octanol/water containing the compound of interest, a modern NMR spectrometer equipped with 19F-observation and Z-axis pulsed-field gradient capabilities in addition to automation programs to measure solute distribution between solvent layers. The approach is validated using a range of fluorinated compounds with known experimental logP values. Details of our experimental method development and implementation processes are reported in supporting data and the benefits of using this approach for experimental logP determination are highlighted.

ORCID iDs

Wood, Susanna ORCID logoORCID: https://orcid.org/0000-0002-4253-7979, Gordon, Fiona, Stein, Robin, Howard, Mark and Parkinson, John ORCID logoORCID: https://orcid.org/0000-0003-4270-6135;
  • Item type:Article
    ID code:95393
    Dates:
    Date
    Event
    12 January 2026
    Published
    12 January 2026
    Published Online
    5 January 2026
    Accepted
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:23 Jan 2026 15:26
    Last modified:05 Mar 2026 08:12
    URI:https://strathprints.strath.ac.uk/id/eprint/95393
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