| SpectraBase Spectrum ID |
L3er5AdA7rf |
| Name |
N-(1-Chloro-1,1-difluoro-4-phenylbut-3-yn-2-ylidene)-2-iodoaniline |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.943628320 u |
| Formula |
C16H9ClF2IN |
| InChI |
InChI=1S/C16H9ClF2IN/c17-16(18,19)15(11-10-12-6-2-1-3-7-12)21-14-9-5-4-8-13(14)20/h1-9H/b21-15- |
| InChIKey |
LDCQFIFBCYLPNB-QNGOZBTKSA-N |
| Molecular Weight |
415.609 g/mol |
| SMILES |
C=1(\N=C/(C(F)(F)Cl)C#CC=2C=CC=CC2)C(=CC=CC1)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.810903 |
