| SpectraBase Compound ID | BTPvaI61pH2 |
|---|---|
| InChI | InChI=1S/C17H11F14NO3/c18-12(19,14(22,23)16(26,27)28)10(33)32-7-1-2-8-3-5-9(6-4-8)35-11(34)13(20,21)15(24,25)17(29,30)31/h3-6H,1-2,7H2,(H,32,33) |
| InChIKey | VUANRHXUWYYSBY-UHFFFAOYSA-N |
| Mol Weight | 543.26 g/mol |
| Molecular Formula | C17H11F14NO3 |
| Exact Mass | 543.051537 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 12dlH37VH8y |
|---|---|
| Name | (4-Hydroxyphenyl)propylamine, di-hfb |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 543.051537497 u |
| Formula | C17H11F14NO3 |
| InChI | InChI=1S/C17H11F14NO3/c18-12(19,14(22,23)16(26,27)28)10(33)32-7-1-2-8-3-5-9(6-4-8)35-11(34)13(20,21)15(24,25)17(29,30)31/h3-6H,1-2,7H2,(H,32,33) |
| InChIKey | VUANRHXUWYYSBY-UHFFFAOYSA-N |
| Molecular Weight | 543.257 g/mol |
| SMILES | C1=CC(=CC=C1OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.918504 |