Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C16H12F3N5/c1-2-6-24-10-23-13-14(21-9-22-15(13)24)20-8-11-4-3-5-12(7-11)16(17,18)19/h1,3-5,7,9-10H,6,8H2,(H,20,21,22)
SMILES C#CCn1cnc2c1ncnc2NCc1cccc(c1)C(F)(F)F
InChI Key NHQCACBFNKEOQR-UHFFFAOYSA-N
Molecular Formula C16H12F3N5
Exact Mass 331.295 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NHQCACBFNKEOQR-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NHQCACBFNKEOQR-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 9-prop-2-ynyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    73427277 PubChem
    The data in this table is sourced from UniChem at EBI.