| SpectraBase Compound ID | YkmsnryvDH |
|---|---|
| InChI | InChI=1S/C12H13ClF3NO/c1-2-10(17-11(18)12(14,15)16)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,17,18) |
| InChIKey | VLBRJBFHJZGGFU-UHFFFAOYSA-N |
| Mol Weight | 279.69 g/mol |
| Molecular Formula | C12H13ClF3NO |
| Exact Mass | 279.063776 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LHRwIG7PQ7 |
|---|---|
| Name | 4-cab tfa |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 279.063776231 u |
| Formula | C12H13ClF3NO |
| InChI | InChI=1S/C12H13ClF3NO/c1-2-10(17-11(18)12(14,15)16)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,17,18) |
| InChIKey | VLBRJBFHJZGGFU-UHFFFAOYSA-N |
| Molecular Weight | 279.690 g/mol |
| SMILES | C(C(NC(CC=1C=CC(=CC1)Cl)CC)=O)(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.804811 |