# Efficient log P determination by automated, spatially encoded 19F NMR spectroscopy

## TL;DR

This paper introduces a new automated method using 19F NMR spectroscopy to efficiently determine the log P of fluorinated compounds with a single sample.

## Contribution

The novelty is an automated, spatially encoded 19F NMR method for direct log P determination using a single NMR sample.

## Key findings

- The method was validated with fluorinated compounds having known log P values.
- The technique simplifies and speeds up log P measurements for synthetic chemists.
- Supporting data details the method development and implementation.

## Abstract

We report a straightforward method for direct determination of log P 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 log P values. Details of our experimental method development and implementation processes are reported in supporting data and the benefits of using this approach for experimental log P determination are highlighted.

A method for measuring log P of fluorinated molecules by 19F NMR under full instrument automation. Placing an advanced NMR technique in the hands of synthetic chemists for simple, efficient data acquisition.