Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C8H8F3NO

Natural Isotopic Abundance Mass: 191.15042959999994

Mono-Isotopic Molecular Masses:

  • C12N14: 191.055798541
  • C13N14: 199.08263724500003
  • C12N15: 192.052833434
  • C13N15: 200.07967213800003

InChI string: InChI=1S/C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2

IUPAC: [2-(trifluoromethoxy)phenyl]methanamine

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,