BMRB

Biological Magnetic Resonance Data Bank


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

N-(3-acetylphenyl)-2,2,2-trifluoroacetamide

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C10H8F3NO2

Natural Isotopic Abundance Mass: 231.17122959999992

Mono-Isotopic Molecular Masses:

  • C12N14: 231.050713161
  • C13N14: 241.08426154100005
  • C12N15: 232.047748054
  • C13N15: 242.08129643400005

InChI string: InChI=1S/C10H8F3NO2/c1-6(15)7-3-2-4-8(5-7)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

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, https://www.nature.com/articles/sdata201773)