bmse011450 NMR Quality Control Of Fragment Libraries For Screening at BMRB

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine;trihydrochloride

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine;trihydrochloride bmse011450 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Graphical representations:

View large 3D structure

Molecular Formula: C9H17Cl3F2N4

Natural Isotopic Abundance Mass: 325.6138863999999

Mono-Isotopic Molecular Masses:

C12N14: 324.048686044
C13N14: 333.0788795860001
C12N15: 328.0368256160001
C13N15: 337.0670191580001

InChI string: InChI=1S/C9H14F2N4.3ClH/c10-9(11)15-6-3-13-8(15)7-14-4-1-12-2-5-14;;;/h3,6,9,12H,1-2,4-5,7H2;3*1H

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)