| SpectraBase Compound ID | C1w47wk9RWT |
|---|---|
| InChI | InChI=1S/C12H10F7NO/c1-7-3-2-4-8(5-7)6-20-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3,(H,20,21) |
| InChIKey | QNDDWTYJCUHLCL-UHFFFAOYSA-N |
| Mol Weight | 317.21 g/mol |
| Molecular Formula | C12H10F7NO |
| Exact Mass | 317.065061 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6SgbtVKSoVm |
|---|---|
| Name | 3-Methylbenzylamine hfb |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 317.065061086 u |
| Formula | C12H10F7NO |
| InChI | InChI=1S/C12H10F7NO/c1-7-3-2-4-8(5-7)6-20-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3,(H,20,21) |
| InChIKey | QNDDWTYJCUHLCL-UHFFFAOYSA-N |
| Molecular Weight | 317.207 g/mol |
| SMILES | C(C(C(NCC=1C=C(C=CC1)C)=O)(F)F)(C(F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.844987 |