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

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.