Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3
SMILES CCNc1ccc(cc1)c1nc2c(s1)ccc(c2)C(F)(F)F
InChI Key VKEFWPZGDKNHPJ-UHFFFAOYSA-N
Molecular Formula C16H13F3N2S
Exact Mass 322.348 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VKEFWPZGDKNHPJ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/VKEFWPZGDKNHPJ-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • N-ethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    145944371 PubChem
    The data in this table is sourced from UniChem at EBI.