Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

Chemical Info

InChI	InChI=1S/C10H11F3N2O2.BrH/c1-7(16)17-5-4-15-6-8(10(11,12)13)2-3-9(15)14;/h2-3,6,14H,4-5H2,1H3;1H
SMILES	CC(=O)OCCn1cc(ccc1=N)C(F)(F)F.Br
InChI Key	AYMMSXLTCOEJOX-UHFFFAOYSA-N
Molecular Formula	C10H12BrF3N2O2
Exact Mass	329.114 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AYMMSXLTCOEJOX-UHFFFAOYSA-N/CHMO0000597
License URL
Source	https://www.chemotion-repository.net/inchikey/AYMMSXLTCOEJOX-UHFFFAOYSA-N/CHMO0000597
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T08:22:52.227795
MetadataModified	2024-09-08T00:22:01.524243
MetadataPublished	2023-02-09

Field	Value
Measurement Technique	19F nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL16648412	SureChEMBL
118020257	PubChem
The data in this table is sourced from UniChem at EBI.