| SpectraBase Spectrum ID |
1MKtCj9EP9V |
| Name |
N-(1,3-Benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine, tfa derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
369.098805996 u |
| Formula |
C18H15F4NO3 |
| InChI |
InChI=1S/C18H15F4NO3/c19-14-4-1-12(2-5-14)7-8-23(17(24)18(20,21)22)10-13-3-6-15-16(9-13)26-11-25-15/h1-6,9H,7-8,10-11H2 |
| InChIKey |
MZZLGHALMROYSO-UHFFFAOYSA-N |
| Molecular Weight |
369.316 g/mol |
| SMILES |
C1(F)=CC=C(C=C1)CCN(CC1=CC2=C(C=C1)OCO2)C(C(F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.808307 |
