Dataset

57946-61-9.cosy

Chemical Info

InChI	InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5,12H2
SMILES	NC1=CC=C(OCC(F)(F)F)C=C1
InChI Key	OXFDNUZWKFKMSB-UHFFFAOYSA-N
Molecular Formula	C8H8F3NO
Exact Mass	191.150 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s67.d361
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D361
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:42:06.597459
MetadataModified	2024-09-23T09:35:15.696620
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : Acetone acquisition nucleus : ['19F', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB/19F Z-GRD Z8615/0001 Temperature : 298 K magnetic field strength : 9.399944870620509 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpqf.19f Spectral Width : [4.01003224366717, 7.9999208325876] number of data points : [1024, 256] points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
871203	eMolecules
SCHEMBL9682	SureChEMBL
2777119	PubChem
MCULE-7759311440	Mcule
MolPort-000-873-408	MolPort
ZINC000002555218	ZINC
60004996	NMRShiftDB
DTXSID30380382	EPA CompTox Dashboard
J2.992.212H	Nikkaji
CB31500157	ChemicalBook
The data in this table is sourced from UniChem at EBI.