![2'-[(hexahydro-2-oxo-1H-azepin-3-yl)carbamoyl]-alpha,alpha,alpha-trifluoro-m-toluanilide](/api/spectrum/2aGgFl7Et2s/structure.png?h=300&w=458 "2'-[(hexahydro-2-oxo-1H-azepin-3-yl)carbamoyl]-alpha,alpha,alpha-trifluoro-m-toluanilide")
| SpectraBase Compound ID | ADAVyL8BsdL |
|---|---|
| InChI | InChI=1S/C21H20F3N3O3/c22-21(23,24)14-7-5-6-13(12-14)18(28)26-16-9-2-1-8-15(16)19(29)27-17-10-3-4-11-25-20(17)30/h1-2,5-9,12,17H,3-4,10-11H2,(H,25,30)(H,26,28)(H,27,29) |
| InChIKey | QGKSKUTXSNPESD-UHFFFAOYSA-N |
| Mol Weight | 419.4 g/mol |
| Molecular Formula | C21H20F3N3O3 |
| Exact Mass | 419.145676 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2aGgFl7Et2s |
|---|---|
| Name | 2'-[(hexahydro-2-oxo-1H-azepin-3-yl)carbamoyl]-alpha,alpha,alpha-trifluoro-m-toluanilide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 419.145676002 u |
| Formula | C21H20F3N3O3 |
| InChI | InChI=1S/C21H20F3N3O3/c22-21(23,24)14-7-5-6-13(12-14)18(28)26-16-9-2-1-8-15(16)19(29)27-17-10-3-4-11-25-20(17)30/h1-2,5-9,12,17H,3-4,10-11H2,(H,25,30)(H,26,28)(H,27,29) |
| InChIKey | QGKSKUTXSNPESD-UHFFFAOYSA-N |
| Molecular Weight | 419.404 g/mol |
| SMILES | N(C1=C(C(NC2C(NCCCC2)=O)=O)C=CC=C1)C(=O)C=1C=C(C=CC1)C(F)(F)F |