Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
SMILES O=c1[nH]c2ccccc2nc1C(F)(F)F
InChI Key NOGLKXWLUDJZDQ-UHFFFAOYSA-N
Molecular Formula C9H5F3N2O
Exact Mass 214.144 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NOGLKXWLUDJZDQ-UHFFFAOYSA-N/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/NOGLKXWLUDJZDQ-UHFFFAOYSA-N/CHMO0000597
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-02-11
Related Molecule
  • 3-(trifluoromethyl)-1H-quinoxalin-2-one
    • Field Value
    Measurement Technique 19F nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    A2J PDBe
    ZINC000008873813 ZINC
    MCULE-8591204262 Mcule
    SCHEMBL2131608 SureChEMBL
    708512 eMolecules
    1119830 eMolecules
    611792 PubChem
    16798597 PubChem: Thomson Pharma
    CHEMBL1463512 ChEMBL
    DTXSID50346389 EPA CompTox Dashboard
    J1.375.488H Nikkaji
    252013 Brenda
    50241205 BindingDB
    The data in this table is sourced from UniChem at EBI.