5-(N-Tert-butoxycarbony)amino-5-[2-(3,5-bis(trifluoromethyl)phenyl)ethynyl]-2-phenyl-1,3-dioxacyclohexane

SpectraBase Compound ID	4NzpPNOvt7w
InChI	InChI=1S/C25H23F6NO4/c1-22(2,3)36-21(33)32-23(14-34-20(35-15-23)17-7-5-4-6-8-17)10-9-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h4-8,11-13,20H,14-15H2,1-3H3,(H,32,33)
InChIKey	NSHVEIKMPVZZOQ-UHFFFAOYSA-N Google Search
Mol Weight	515.45 g/mol
Molecular Formula	C25H23F6NO4
Exact Mass	515.153127 g/mol

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SpectraBase Spectrum ID	BsD9OOwBzxz
Name	5-(N-Tert-butoxycarbony)amino-5-[2-(3,5-bis(trifluoromethyl)phenyl)ethynyl]-2-phenyl-1,3-dioxacyclohexane
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	515.153127199 u
Formula	C25H23F6NO4
InChI	InChI=1S/C25H23F6NO4/c1-22(2,3)36-21(33)32-23(14-34-20(35-15-23)17-7-5-4-6-8-17)10-9-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h4-8,11-13,20H,14-15H2,1-3H3,(H,32,33)
InChIKey	NSHVEIKMPVZZOQ-UHFFFAOYSA-N
Molecular Weight	515.452 g/mol
SMILES	C(C1=CC(C(F)(F)F)=CC(C#CC2(NC(OC(C)(C)C)=O)COC(OC2)C=2C=CC=CC2)=C1)(F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR)	0.906101