This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C16H12F3N5


Canonical SMILES:
C#CCn1cnc2c1ncnc2NCc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C16H12F3N5/c1-2-6-24-10-23-13-14(21-9-22-15(13)24)20-8-11-4-3-5-12(7-11)16(17,18)19/h1,3-5,7,9-10H,6,8H2,(H,20,21,22)
InChIKey:
NHQCACBFNKEOQR-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2014-05-27This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

1H nuclear magnetic resonance spectroscopy (1H NMR) 
Author: Simone Gräßle
Analysis DOI:
Analysis ID:
Content:   
1H NMR (400 MHz, Chloroform-d), δ = 8.49 (s, 1 H), 7.89 (s, 1 H), 7.62 (s, 1 H), 7.57 (d, J = 7.8 Hz, 1 H), 7.52 (d, J = 7.8 Hz, 1 H), 7.43 (t, J = 7.8 Hz, 1 H), 6.37 (t, J = 5.6 Hz, 1 H), 5.15 (d, J = 2.5 Hz, 2 H), 4.90 (d, J = 5.4 Hz, 2 H), 2.60 (t, J = 2.5 Hz, 1 H).
Datasets