Methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate

Methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate bmse011373 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

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Molecular Formula: C10H8F3NO3

Natural Isotopic Abundance Mass: 247.17062959999993

Mono-Isotopic Molecular Masses:

  • C12N14: 247.045627781
  • C13N14: 257.0791761610001
  • C12N15: 248.042662674
  • C13N15: 258.0762110540001

InChI string: InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

IUPAC: methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate

wwPDB CCD: RWP

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)