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diethyl 2-acetamido-5-[4-(trifluoromethyl)benzylamino]terephthalate
SpectraBase Compound ID LNMX5eklReu
InChI InChI=1S/C22H23F3N2O5/c1-4-31-20(29)16-11-19(27-13(3)28)17(21(30)32-5-2)10-18(16)26-12-14-6-8-15(9-7-14)22(23,24)25/h6-11,26H,4-5,12H2,1-3H3,(H,27,28)
InChIKey HSAZCQFKCAKYMU-UHFFFAOYSA-N
Mol Weight 452.43 g/mol
Molecular Formula C22H23F3N2O5
Exact Mass 452.155906 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J2kVgZEr4aG
Name diethyl 2-acetamido-5-[4-(trifluoromethyl)benzylamino]terephthalate
Appearance Pale yellow solid
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Formula C22H23F3N2O5
InChI InChI=1S/C22H23F3N2O5/c1-4-31-20(29)16-11-19(27-13(3)28)17(21(30)32-5-2)10-18(16)26-12-14-6-8-15(9-7-14)22(23,24)25/h6-11,26H,4-5,12H2,1-3H3,(H,27,28)
InChIKey HSAZCQFKCAKYMU-UHFFFAOYSA-N
Instrument Name Thermo Scientific DFS
Ionization Type EI
Literature Reference DOI 10.1002/open.201900138
Molecular Weight 452.430 g/mol
Reported Formula C22H23F3N2O5
SMILES N(c1c(cc(c(c1)C(=O)OCC)NCc1ccc(C(F)(F)F)cc1)C(OCC)=O)C(=O)C
SPLASH splash10-0uxr-0601900000-5f9407db0c3ba8514e93
Source of Spectrum CHO-8-SM5-5
Thin-Layer Chromatography Rf = 0.18 (SiO2, hexanes/EtOAc, 3:1)
Wiley ID 1837107