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

Formula: C18H12F3N3O


Canonical SMILES:
COc1cccc(c1)c1cnc2n1c1ccccc1nc2C(F)(F)F
InChI:
InChI=1S/C18H12F3N3O/c1-25-12-6-4-5-11(9-12)15-10-22-17-16(18(19,20)21)23-13-7-2-3-8-14(13)24(15)17/h2-10H,1H3
InChIKey:
RGFFLDSTQTWVHZ-UHFFFAOYSA-N
Exact Mass:
Crosslinks:   


Published on 2025-03-14This work is licensed under a Creative Commons Attribution 4.0 International License.

 

1H nuclear magnetic resonance spectroscopy (1H NMR) 
Authors: Kameswara Sishta1 - Laura Holzhauer1

1. Institute of Biological and Chemical Systems - Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Germany

Analysis DOI:
Analysis ID:
Content:   
1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.24 (dd, J = 8.2, 1.6 Hz, 1H, CHar), 7.82 (s, 1H, CHimidazole), 7.64–7.59 (m, 2H, CHar), 7.52–7.44 (m, 2H, CHar), 7.16–7.14 (m, 2H, CHar), 7.08–7.07 (m, 1H, CHar), 3.87 (s, 3H, OCH3). Spectrum contains traces of water (1.58 ppm) and grease (1.26 ppm).
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