![N-[1-(4-Chlorobenzyl)-2-oxoazepan-3-yl]-3-(trifluoromethyl)benzamide](/api/spectrum/jCVsv17h2M/structure.png?h=300&w=458 "N-[1-(4-Chlorobenzyl)-2-oxoazepan-3-yl]-3-(trifluoromethyl)benzamide")
| SpectraBase Compound ID | SAdcDourH2 |
|---|---|
| InChI | InChI=1S/C21H20ClF3N2O2/c22-17-9-7-14(8-10-17)13-27-11-2-1-6-18(20(27)29)26-19(28)15-4-3-5-16(12-15)21(23,24)25/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,26,28) |
| InChIKey | MOLQZSCCYQGZRW-UHFFFAOYSA-N |
| Mol Weight | 424.85 g/mol |
| Molecular Formula | C21H20ClF3N2O2 |
| Exact Mass | 424.11654 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | jCVsv17h2M |
|---|---|
| Name | N-[1-(4-Chlorobenzyl)-2-oxoazepan-3-yl]-3-(trifluoromethyl)benzamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.116540079 u |
| Formula | C21H20ClF3N2O2 |
| InChI | InChI=1S/C21H20ClF3N2O2/c22-17-9-7-14(8-10-17)13-27-11-2-1-6-18(20(27)29)26-19(28)15-4-3-5-16(12-15)21(23,24)25/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,26,28) |
| InChIKey | MOLQZSCCYQGZRW-UHFFFAOYSA-N |
| Molecular Weight | 424.851 g/mol |
| SMILES | C(C1=CC(=CC=C1)C(F)(F)F)(=O)NC1C(N(CCCC1)CC1=CC=C(C=C1)Cl)=O |