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

View entire compound with spectra: 1 NMR

L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester
SpectraBase Compound ID GCga3yJYf22
InChI InChI=1S/C19H25F4NO3/c1-11(2)6-5-9-27-18(26)16(12(3)4)24-17(25)14-10-13(19(21,22)23)7-8-15(14)20/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,24,25)
InChIKey QRCVBRJCGAGJKY-UHFFFAOYSA-N
Mol Weight 391.41 g/mol
Molecular Formula C19H25F4NO3
Exact Mass 391.177056 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2edGLwYzHhd
Name L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 391.177056318 u
Formula C19H25F4NO3
InChI InChI=1S/C19H25F4NO3/c1-11(2)6-5-9-27-18(26)16(12(3)4)24-17(25)14-10-13(19(21,22)23)7-8-15(14)20/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,24,25)
InChIKey QRCVBRJCGAGJKY-UHFFFAOYSA-N
Molecular Weight 391.407 g/mol
SMILES C(C1=CC=C(C(=C1)C(NC(C(C)C)C(OCCCC(C)C)=O)=O)F)(F)(F)F