Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

InChI	InChI=1S/C7H4F2N2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2H,11H2
SMILES	N#Cc1cc(F)cc(c1N)F
InChI Key	CNKCTXYYABVMLS-UHFFFAOYSA-N
Exact Mass	154.117 g/mol

Data and Resources

• 1H nuclear magnetic resonance spectroscopy (1H NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CNKCTXYYABVMLS-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/CNKCTXYYABVMLS-UHFFFAOYSA-N/CHMO0000593
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-09-16
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	date : 2025-09-15 starting time : 15:21:44 UTC creator : Sylvia Vanderheiden-Schroen label : SVS-4002 id : 387273 Solvent : DMSO temperature : 297.9997376568 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin date : 2025-09-15 starting time : 15:39:20 UTC creator : Sylvia Vanderheiden-Schroen label : SVS-4002 id : 387273 Solvent : CDCl3 temperature : 298.001594084665 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
CB81862212	ChemicalBook
ZINC000034336135	ZINC
DTXSID30562626	EPA CompTox Dashboard
SCHEMBL2652439	SureChEMBL
14651990	PubChem
The data in this table is sourced from UniChem at EBI.