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Biological Magnetic Resonance Data Bank


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

4-fluoro-2-(2,2,2-trifluoroethoxy)aniline

4-fluoro-2-(2,2,2-trifluoroethoxy)aniline bmse012351 - Data

4-fluoro-2-(2,2,2-trifluoroethoxy)aniline synonyms

Wikipedia:

Graphical representations:

4-fluoro-2-(2,2,2-trifluoroethoxy)aniline

View large 3D structure

Molecular Formula: C8H7F4NO

Natural Isotopic Abundance Mass: 209.1408928

Mono-Isotopic Molecular Masses:

  • C12N14: 209.046376729
  • C13N14: 217.07321543300003
  • C12N15: 210.043411622
  • C13N15: 218.07025032600004

InChI string: InChI=1S/C8H7F4NO/c9-5-1-2-6(13)7(3-5)14-4-8(10,11)12/h1-3H,4,13H2

IUPAC: b'4-fluoro-2-(2,2,2-trifluoroethoxy)aniline'

EU-OPENSCREEN: EOS103098

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)