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D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, dodecyl ester

View entire compound with spectra: 1 NMR

D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, dodecyl ester
SpectraBase Compound ID DGhTsKZn7xZ
InChI InChI=1S/C23H33F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-31-22(30)17(2)28-21(29)18-14-19(23(25,26)27)16-20(24)15-18/h14-17H,3-13H2,1-2H3,(H,28,29)
InChIKey ULGVUMKITNMNSC-UHFFFAOYSA-N
Mol Weight 447.5 g/mol
Molecular Formula C23H33F4NO3
Exact Mass 447.239657 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C7i5EoVgk7w
Name D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 447.239656576 u
Formula C23H33F4NO3
InChI InChI=1S/C23H33F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-31-22(30)17(2)28-21(29)18-14-19(23(25,26)27)16-20(24)15-18/h14-17H,3-13H2,1-2H3,(H,28,29)
InChIKey ULGVUMKITNMNSC-UHFFFAOYSA-N
Molecular Weight 447.515 g/mol
SMILES C(NC(=O)C1=CC(C(F)(F)F)=CC(=C1)F)(C(OCCCCCCCCCCCC)=O)C