| SpectraBase Spectrum ID |
LWaEXPCwGor |
| Name |
3-(4-Chloro-phenyl)-1-pyridin-3-ylmethyl-1-(3-trifluoromethyl-benzyl)-urea |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
419.101224367 u |
| Formula |
C21H17ClF3N3O |
| InChI |
InChI=1S/C21H17ClF3N3O/c22-18-6-8-19(9-7-18)27-20(29)28(14-16-4-2-10-26-12-16)13-15-3-1-5-17(11-15)21(23,24)25/h1-12H,13-14H2,(H,27,29) |
| InChIKey |
KJVGJSWOLQNXFR-UHFFFAOYSA-N |
| Molecular Weight |
419.835 g/mol |
| SMILES |
C(N(CC1=CN=CC=C1)CC=1C=C(C(F)(F)F)C=CC1)(NC=1C=CC(=CC1)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.888623 |
