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Diethyl 2-(tert-butoxycarbonyl)amino-5-[4-(trifluoromethyl)benzylamino]terephthalate
SpectraBase Compound ID Ggko2cVOGak
InChI InChI=1S/C25H29F3N2O6/c1-6-34-21(31)17-13-20(30-23(33)36-24(3,4)5)18(22(32)35-7-2)12-19(17)29-14-15-8-10-16(11-9-15)25(26,27)28/h8-13,29H,6-7,14H2,1-5H3,(H,30,33)
InChIKey RTIITZWONYAGBB-UHFFFAOYSA-N
Mol Weight 510.51 g/mol
Molecular Formula C25H29F3N2O6
Exact Mass 510.197771 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BIwHMGvajmE
Name Diethyl 2-(tert-butoxycarbonyl)amino-5-[4-(trifluoromethyl)benzylamino]terephthalate
Appearance Orange solid
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Formula C25H29F3N2O6
InChI InChI=1S/C25H29F3N2O6/c1-6-34-21(31)17-13-20(30-23(33)36-24(3,4)5)18(22(32)35-7-2)12-19(17)29-14-15-8-10-16(11-9-15)25(26,27)28/h8-13,29H,6-7,14H2,1-5H3,(H,30,33)
InChIKey RTIITZWONYAGBB-UHFFFAOYSA-N
Instrument Name Thermo Scientific DFS
Ionization Type EI
Literature Reference DOI 10.3762/bjoc.15.96
Molecular Weight 510.510 g/mol
Reported Formula C25H29F3N2O6
SMILES N(c1c(cc(c(c1)C(=O)OCC)NCc1ccc(cc1)C(F)(F)F)C(=O)OCC)C(=O)OC(C)(C)C
SPLASH splash10-0ik9-0111900000-af2c639f08b29ca00cc1
Source of Spectrum BJO-15-987-2
Thin-Layer Chromatography Rf = 0.31 (SiO2, hexanes/CH2Cl2, 1:3)
Wiley ID 1845954