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

View entire compound with spectra: 1 NMR

L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, decyl ester
SpectraBase Compound ID 7g0CoqyxsSr
InChI InChI=1S/C23H33F4NO3/c1-4-5-6-7-8-9-10-11-12-31-22(30)20(16(2)3)28-21(29)17-13-18(23(25,26)27)15-19(24)14-17/h13-16,20H,4-12H2,1-3H3,(H,28,29)
InChIKey ORDZXOKUJIAADO-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 85lYDEkNq1w
Name L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, decyl ester
Comments Computed using HOSE algorithm
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Exact Mass 447.239656576 u
Formula C23H33F4NO3
InChI InChI=1S/C23H33F4NO3/c1-4-5-6-7-8-9-10-11-12-31-22(30)20(16(2)3)28-21(29)17-13-18(23(25,26)27)15-19(24)14-17/h13-16,20H,4-12H2,1-3H3,(H,28,29)
InChIKey ORDZXOKUJIAADO-UHFFFAOYSA-N
Molecular Weight 447.515 g/mol
SMILES C(C1=CC(=CC(=C1)C(NC(C(C)C)C(=O)OCCCCCCCCCC)=O)F)(F)(F)F