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D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, propyl ester

View entire compound with spectra: 1 FTIR

D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, propyl ester
SpectraBase Compound ID LGpHRWFluLz
InChI InChI=1S/C14H15F4NO3/c1-3-6-22-13(21)8(2)19-12(20)9-4-5-10(11(15)7-9)14(16,17)18/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKey JLDBRIAYNCAAEY-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 IdNE6hasSiX
Name D-Alanine, N-(3-fluoro-4-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)9-4-5-10(11(15)7-9)14(16,17)18/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKey JLDBRIAYNCAAEY-UHFFFAOYSA-N
Molecular Weight 321.272 g/mol
SMILES CC(NC(=O)C=1C=C(C(C(F)(F)F)=CC1)F)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.888785