Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H4F3IN2/c7-6(8,9)3-1-4(10)5(11)12-2-3/h1-2H,(H2,11,12)
SMILES Nc1ncc(cc1I)C(F)(F)F
InChI Key VOBRARFDTYAAFC-UHFFFAOYSA-N
Exact Mass 288.009 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VOBRARFDTYAAFC-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/VOBRARFDTYAAFC-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-03-30
Related Molecule
  • 3-iodo-5-(trifluoromethyl)pyridin-2-amine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2026-02-19

    starting time : 14:06:54 UTC

    creator : Simone Gräßle

    Solvent : DMSO

    temperature : 298.000456274038 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    297544 surechembl
    15350914 pubchem
    DTXSID90571850 comptox
    Molport-008-150-743 molport
    The data in this table is sourced from UniChem at EBI.