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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester

View entire compound with spectra: 1 FTIR

D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester
SpectraBase Compound ID 4UFZT4KTQuP
InChI InChI=1S/C14H15F4NO3/c1-3-6-22-13(21)8(2)19-12(20)10-7-9(14(16,17)18)4-5-11(10)15/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKey ZPKWQZNGGMKCNQ-UHFFFAOYSA-N
Mol Weight 321.27 g/mol
Molecular Formula C14H15F4NO3
Exact Mass 321.098806 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 58e815BsR6B
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 321.098805996 u
Formula C14H15F4NO3
InChI InChI=1S/C14H15F4NO3/c1-3-6-22-13(21)8(2)19-12(20)10-7-9(14(16,17)18)4-5-11(10)15/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKey ZPKWQZNGGMKCNQ-UHFFFAOYSA-N
Molecular Weight 321.272 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.892242