Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H
SMILES Clc1nc2ccccc2nc1C(F)(F)F
InChI Key DSMMAQWRRJQVTQ-UHFFFAOYSA-N
Molecular Formula C9H4ClF3N2
Exact Mass 232.590 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DSMMAQWRRJQVTQ-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/DSMMAQWRRJQVTQ-UHFFFAOYSA-N/CHMO0000597
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-02-11
Related Molecule
  • 2-chloro-3-(trifluoromethyl)quinoxaline
    • Field Value
    Measurement Technique 19F nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID80353021 EPA CompTox Dashboard
    ZINC000000158118 ZINC
    SCHEMBL1258656 SureChEMBL
    MCULE-2954935536 Mcule
    16616090 PubChem: Thomson Pharma
    736421 PubChem
    887871 eMolecules
    The data in this table is sourced from UniChem at EBI.