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D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tridecyl ester

View entire compound with spectra: 1 NMR

D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tridecyl ester
SpectraBase Compound ID FmzQHEDLgQb
InChI InChI=1S/C24H35F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-32-23(31)18(2)29-22(30)19-15-14-16-20(21(19)25)24(26,27)28/h14-16,18H,3-13,17H2,1-2H3,(H,29,30)
InChIKey QLSUXRKNXJLNRH-UHFFFAOYSA-N
Mol Weight 461.5 g/mol
Molecular Formula C24H35F4NO3
Exact Mass 461.255307 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A45AXDhaNZx
Name D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.255306640 u
Formula C24H35F4NO3
InChI InChI=1S/C24H35F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-32-23(31)18(2)29-22(30)19-15-14-16-20(21(19)25)24(26,27)28/h14-16,18H,3-13,17H2,1-2H3,(H,29,30)
InChIKey QLSUXRKNXJLNRH-UHFFFAOYSA-N
Molecular Weight 461.542 g/mol
SMILES CC(NC(=O)C1=C(C(C(F)(F)F)=CC=C1)F)C(OCCCCCCCCCCCCC)=O