Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)

Chemical Information

molecular Image
InChI InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
SMILES Fc1c(F)c(F)c(c(c1F)Br)F
InChI Key XEKTVXADUPBFOA-UHFFFAOYSA-N
Exact Mass 246.960 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XEKTVXADUPBFOA-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/XEKTVXADUPBFOA-UHFFFAOYSA-N/CHMO0000597
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-19
Related Molecule
  • 1-bromo-2,3,4,5,6-pentafluorobenzene
    • Field Value
    Measurement Technique 19F nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    BBF rcsb_pdb
    CHEMBL1231233 chembl
    350227 surechembl
    9578 pubchem
    S88219080S fdasrs
    NAFXOK CCDC
    BBF - Ideal conformer pdbe
    20033101 nmrshiftdb2
    Molport-000-152-261 molport
    The data in this table is sourced from UniChem at EBI.