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Methyl 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoate

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

Methyl 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoate
SpectraBase Compound ID LXlsIYJAlJd
InChI InChI=1S/C12H9F6NO3/c1-22-10(21)6-2-4-7(5-3-6)19-9(20)8(11(13,14)15)12(16,17)18/h2-5,8H,1H3,(H,19,20)
InChIKey QPEMIYPKGHGGHE-UHFFFAOYSA-N
Mol Weight 329.2 g/mol
Molecular Formula C12H9F6NO3
Exact Mass 329.048662 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LJ2Glj7JF4a
Name Benzoic acid, 4-[[3,3,3-trifluoro-1-oxo-2-(trifluoromethyl)propyl]amino]-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 329.048662129 u
Formula C12H9F6NO3
InChI InChI=1S/C12H9F6NO3/c1-22-10(21)6-2-4-7(5-3-6)19-9(20)8(11(13,14)15)12(16,17)18/h2-5,8H,1H3,(H,19,20)
InChIKey QPEMIYPKGHGGHE-UHFFFAOYSA-N
Molecular Weight 329.198 g/mol
SMILES C1=C(C=CC(=C1)NC(C(C(F)(F)F)C(F)(F)F)=O)C(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.961447