Dataset

57946-61-9[fh-cosy.ser.dx]

57946-61-9

Chemical Information

molecular Image
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

Metadata Information

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
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • 4-(2,2,2-trifluoroethoxy)aniline
    • 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
    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.