SpectraBase Spectrum ID |
CSkD6GQ5Qxx |
Name |
Isonipecotinoylisonipecotic acid, N'-(2-fluoro-3-trifluoromethylbenzoyl)-, ethyl ester |
Comments |
Computed using HOSE algorithm |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
458.182869973 u |
Formula |
C22H26F4N2O4 |
InChI |
InChI=1S/C22H26F4N2O4/c1-2-32-21(31)15-8-12-27(13-9-15)19(29)14-6-10-28(11-7-14)20(30)16-4-3-5-17(18(16)23)22(24,25)26/h3-5,14-15H,2,6-13H2,1H3 |
InChIKey |
QPXIWBWESDHGIW-UHFFFAOYSA-N |
Molecular Weight |
458.454 g/mol |
SMILES |
C(C1CCN(CC1)C(=O)C1CCN(C(C2=C(C(=CC=C2)C(F)(F)F)F)=O)CC1)(=O)OCC |