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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, decyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, decyl ester
SpectraBase Compound ID I4kpl1jSJX3
InChI InChI=1S/C23H33F4NO3/c1-4-5-6-7-8-9-10-11-15-31-22(30)20(16(2)3)28-21(29)17-13-12-14-18(19(17)24)23(25,26)27/h12-14,16,20H,4-11,15H2,1-3H3,(H,28,29)
InChIKey LMROCOWBDHVSQE-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 1mnUUCPgl92
Name L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, decyl 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/c1-4-5-6-7-8-9-10-11-15-31-22(30)20(16(2)3)28-21(29)17-13-12-14-18(19(17)24)23(25,26)27/h12-14,16,20H,4-11,15H2,1-3H3,(H,28,29)
InChIKey LMROCOWBDHVSQE-UHFFFAOYSA-N
Molecular Weight 447.515 g/mol
SMILES CCCCCCCCCCOC(C(NC(=O)C1=CC=CC(=C1F)C(F)(F)F)C(C)C)=O