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

View entire compound with spectra: 1 NMR

D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tetradecyl ester
SpectraBase Compound ID IC5EhOnOcjo
InChI InChI=1S/C25H37F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-33-24(32)19(2)30-23(31)20-16-15-17-21(22(20)26)25(27,28)29/h15-17,19H,3-14,18H2,1-2H3,(H,30,31)
InChIKey FRIUVJJOYMREMQ-UHFFFAOYSA-N
Mol Weight 475.6 g/mol
Molecular Formula C25H37F4NO3
Exact Mass 475.270957 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CWk9L0X55mn
Name D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tetradecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 475.270956704 u
Formula C25H37F4NO3
InChI InChI=1S/C25H37F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-33-24(32)19(2)30-23(31)20-16-15-17-21(22(20)26)25(27,28)29/h15-17,19H,3-14,18H2,1-2H3,(H,30,31)
InChIKey FRIUVJJOYMREMQ-UHFFFAOYSA-N
Molecular Weight 475.569 g/mol
SMILES CC(NC(=O)C1=C(C(C(F)(F)F)=CC=C1)F)C(OCCCCCCCCCCCCCC)=O