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L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester
SpectraBase Compound ID 5xeHfINPhQ0
InChI InChI=1S/C24H35F4NO3/c1-4-5-6-7-8-9-10-11-12-13-32-23(31)21(17(2)3)29-22(30)18-14-19(24(26,27)28)16-20(25)15-18/h14-17,21H,4-13H2,1-3H3,(H,29,30)
InChIKey KQRHWUHZIIGVKQ-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 6IELOi44cDI
Name L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 461.255306640 u
Formula C24H35F4NO3
InChI InChI=1S/C24H35F4NO3/c1-4-5-6-7-8-9-10-11-12-13-32-23(31)21(17(2)3)29-22(30)18-14-19(24(26,27)28)16-20(25)15-18/h14-17,21H,4-13H2,1-3H3,(H,29,30)
InChIKey KQRHWUHZIIGVKQ-UHFFFAOYSA-N
Molecular Weight 461.542 g/mol
SMILES C(C1=CC(=CC(=C1)C(NC(C(C)C)C(=O)OCCCCCCCCCCC)=O)F)(F)(F)F