Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C7H6F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h1-4,6,12H
SMILES OC(C(F)(F)F)c1cccnc1
InChI Key LHXKPHQPUHHFQW-UHFFFAOYSA-N
Molecular Formula C7H6F3NO
Exact Mass 177.124 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LHXKPHQPUHHFQW-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/LHXKPHQPUHHFQW-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author Franziska Glaeser
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2,2,2-trifluoro-1-pyridin-3-ylethanol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    11217557 PubChem
    32445745 eMolecules
    16300305 PubChem: Thomson Pharma
    SCHEMBL2422771 SureChEMBL
    J1.316.451G Nikkaji
    DTXSID00459014 EPA CompTox Dashboard
    MCULE-3715654770 Mcule
    The data in this table is sourced from UniChem at EBI.