| SpectraBase Compound ID | 5LLLpmXi1Vl |
|---|---|
| InChI | InChI=1S/C22H18BrF7N2O2/c1-34-16-6-7-18-17(10-16)14(11-31-18)8-9-32(12-13-2-4-15(23)5-3-13)19(33)20(24,25)21(26,27)22(28,29)30/h2-7,10-11,31H,8-9,12H2,1H3 |
| InChIKey | AXBWHPHIFWVNDV-UHFFFAOYSA-N |
| Mol Weight | 555.29 g/mol |
| Molecular Formula | C22H18BrF7N2O2 |
| Exact Mass | 554.043988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L2RoxkCICan |
|---|---|
| Name | 5mt-Nb4B hfb P1697 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 554.043987967 u |
| Formula | C22H18BrF7N2O2 |
| InChI | InChI=1S/C22H18BrF7N2O2/c1-34-16-6-7-18-17(10-16)14(11-31-18)8-9-32(12-13-2-4-15(23)5-3-13)19(33)20(24,25)21(26,27)22(28,29)30/h2-7,10-11,31H,8-9,12H2,1H3 |
| InChIKey | AXBWHPHIFWVNDV-UHFFFAOYSA-N |
| Molecular Weight | 555.291 g/mol |
| SMILES | C1(=CC=C2C(=C1)C(=CN2)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1=CC=C(C=C1)Br)OC |