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

View entire compound with spectra: 1 NMR

L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
SpectraBase Compound ID 6r2vTTvhgbP
InChI InChI=1S/C21H29F4NO3/c1-4-5-6-7-8-9-12-29-20(28)18(14(2)3)26-19(27)16-13-15(21(23,24)25)10-11-17(16)22/h10-11,13-14,18H,4-9,12H2,1-3H3,(H,26,27)
InChIKey WUSPQMLKOOELCH-UHFFFAOYSA-N
Mol Weight 419.46 g/mol
Molecular Formula C21H29F4NO3
Exact Mass 419.208356 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Imp8akBFCiV
Name L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 419.208356447 u
Formula C21H29F4NO3
InChI InChI=1S/C21H29F4NO3/c1-4-5-6-7-8-9-12-29-20(28)18(14(2)3)26-19(27)16-13-15(21(23,24)25)10-11-17(16)22/h10-11,13-14,18H,4-9,12H2,1-3H3,(H,26,27)
InChIKey WUSPQMLKOOELCH-UHFFFAOYSA-N
Molecular Weight 419.461 g/mol
SMILES C(C1=CC=C(C(=C1)C(NC(C(C)C)C(=O)OCCCCCCCC)=O)F)(F)(F)F