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

View entire compound with spectra: 1 NMR

D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, decyl ester
SpectraBase Compound ID 1lepSmbwFHi
InChI InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(21(23,24)25)11-12-18(17)22/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27)
InChIKey WTOGYXVDBNBNSD-UHFFFAOYSA-N
Mol Weight 419.46 g/mol
Molecular Formula C21H29F4NO3
Exact Mass 419.208356 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LUEB1kuhEnR
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, decyl ester
Comments Computed using HOSE algorithm
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Exact Mass 419.208356447 u
Formula C21H29F4NO3
InChI InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(21(23,24)25)11-12-18(17)22/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27)
InChIKey WTOGYXVDBNBNSD-UHFFFAOYSA-N
Molecular Weight 419.461 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCCCCCCCCC)=O