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L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester
SpectraBase Compound ID 7j11P7hVJX
InChI InChI=1S/C20H27F4NO3/c1-4-5-6-7-8-11-28-19(27)17(13(2)3)25-18(26)15-12-14(20(22,23)24)9-10-16(15)21/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,25,26)
InChIKey IUHBANGZNLDUIA-UHFFFAOYSA-N
Mol Weight 405.43 g/mol
Molecular Formula C20H27F4NO3
Exact Mass 405.192706 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GN7fSOFUKWY
Name L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 405.192706382 u
Formula C20H27F4NO3
InChI InChI=1S/C20H27F4NO3/c1-4-5-6-7-8-11-28-19(27)17(13(2)3)25-18(26)15-12-14(20(22,23)24)9-10-16(15)21/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,25,26)
InChIKey IUHBANGZNLDUIA-UHFFFAOYSA-N
Molecular Weight 405.434 g/mol
SMILES C(C1=CC=C(C(=C1)C(NC(C(C)C)C(OCCCCCCC)=O)=O)F)(F)(F)F