| SpectraBase Compound ID | ETFdjQuV1Ok |
|---|---|
| InChI | InChI=1S/C22H21F5N2O3/c1-12(10-13-6-3-2-4-7-13)28-21(30)15-8-5-9-29(15)22(31)32-11-14-16(23)18(25)20(27)19(26)17(14)24/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,28,30)/t12-,15+/m1/s1 |
| InChIKey | YBBNIESAMDEUBK-DOMZBBRYSA-N |
| Mol Weight | 456.41 g/mol |
| Molecular Formula | C22H21F5N2O3 |
| Exact Mass | 456.147233 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5F3lJWNM7E8 |
|---|---|
| Name | (S)-(-)-N-(pentafluorobenzylcarbamoyl)-amphetamine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.147233356 u |
| Formula | C22H21F5N2O3 |
| InChI | InChI=1S/C22H21F5N2O3/c1-12(10-13-6-3-2-4-7-13)28-21(30)15-8-5-9-29(15)22(31)32-11-14-16(23)18(25)20(27)19(26)17(14)24/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,28,30)/t12-,15+/m1/s1 |
| InChIKey | YBBNIESAMDEUBK-DOMZBBRYSA-N |
| Molecular Weight | 456.413 g/mol |
| SMILES | C1(=C(C(=C(C(=C1COC(N1CCC[C@]1(C(N[C@@](CC1=CC=CC=C1)(C)[H])=O)[H])=O)F)F)F)F)F |