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

View entire compound with spectra: 1 NMR

L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
SpectraBase Compound ID 4HG6tZ16oNB
InChI InChI=1S/C22H31F4NO3/c1-4-5-6-7-8-9-10-11-30-21(29)19(15(2)3)27-20(28)16-12-17(22(24,25)26)14-18(23)13-16/h12-15,19H,4-11H2,1-3H3,(H,27,28)
InChIKey ZSPWJWDGNMEPGD-UHFFFAOYSA-N
Mol Weight 433.49 g/mol
Molecular Formula C22H31F4NO3
Exact Mass 433.224007 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7wDuL4KgJay
Name L-Valine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 433.224006511 u
Formula C22H31F4NO3
InChI InChI=1S/C22H31F4NO3/c1-4-5-6-7-8-9-10-11-30-21(29)19(15(2)3)27-20(28)16-12-17(22(24,25)26)14-18(23)13-16/h12-15,19H,4-11H2,1-3H3,(H,27,28)
InChIKey ZSPWJWDGNMEPGD-UHFFFAOYSA-N
Molecular Weight 433.488 g/mol
SMILES C(C1=CC(=CC(=C1)C(NC(C(C)C)C(=O)OCCCCCCCCC)=O)F)(F)(F)F