![4-Chloro-N-{2-oxo-1-[3-(trifluoromethyl)benzyl]azepan-3-yl}benzamide](/api/spectrum/49yTGJghEyH/structure.png?h=300&w=458 "4-Chloro-N-{2-oxo-1-[3-(trifluoromethyl)benzyl]azepan-3-yl}benzamide")
| SpectraBase Compound ID | LA0kvgUjzgy |
|---|---|
| InChI | InChI=1S/C21H20ClF3N2O2/c22-17-9-7-15(8-10-17)19(28)26-18-6-1-2-11-27(20(18)29)13-14-4-3-5-16(12-14)21(23,24)25/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,26,28) |
| InChIKey | BALSDMMPZMCWIB-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 | 49yTGJghEyH |
|---|---|
| Name | 4-Chloro-N-{2-oxo-1-[3-(trifluoromethyl)benzyl]azepan-3-yl}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/c22-17-9-7-15(8-10-17)19(28)26-18-6-1-2-11-27(20(18)29)13-14-4-3-5-16(12-14)21(23,24)25/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,26,28) |
| InChIKey | BALSDMMPZMCWIB-UHFFFAOYSA-N |
| Molecular Weight | 424.851 g/mol |
| SMILES | C(C1=CC=C(C=C1)Cl)(=O)NC1C(N(CCCC1)CC1=CC(=CC=C1)C(F)(F)F)=O |