Dataset

57946-61-9.

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

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s67.d353
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D353
Version
Author
Maintainer
Language	english
MetadataCreated	2024-05-15T08:40:33.051852
MetadataModified	2025-02-03T15:55:56.961246
MetadataPublished	2022-10-28 13:30:58
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : C6D6 acquisition nucleus : 1H , 19F NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB/19F Z-GRD Z8615/0001 Temperature : 298 K irradiation frequency : 400.13 MHz , 376.498354 MHz magnetic field strength : 9.397691313082694 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : hoesygp.nes Spectral Width : 8.01017695837517 , 3.99991771743423 number of data points : [2048, 196] points relaxation time measurement : 4 seconds

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