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1,4-Bis[3,5-bis(trifluoromethyl)phenyl]-1,3-butadiyne

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

1,4-Bis[3,5-bis(trifluoromethyl)phenyl]-1,3-butadiyne
SpectraBase Compound ID GmNKkk8WFmT
InChI InChI=1S/C20H6F12/c21-17(22,23)13-5-11(6-14(9-13)18(24,25)26)3-1-2-4-12-7-15(19(27,28)29)10-16(8-12)20(30,31)32/h5-10H
InChIKey VETOYLLJVVGAGT-UHFFFAOYSA-N
Mol Weight 474.25 g/mol
Molecular Formula C20H6F12
Exact Mass 474.027788 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DOePmg8WoNe
Name 1,4-bis[3,5-bis(Trifluoromethyl)phenyl]-1,3-butadiyne
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 474.027788149 u
Formula C20H6F12
InChI InChI=1S/C20H6F12/c21-17(22,23)13-5-11(6-14(9-13)18(24,25)26)3-1-2-4-12-7-15(19(27,28)29)10-16(8-12)20(30,31)32/h5-10H
InChIKey VETOYLLJVVGAGT-UHFFFAOYSA-N
Molecular Weight 474.249 g/mol
SMILES C(C1=CC(C(F)(F)F)=CC(C#CC#CC=2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)=C1)(F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.951295