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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester

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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
SpectraBase Compound ID 3gzXxPVt52X
InChI InChI=1S/C19H25F4NO3/c1-3-4-5-6-7-8-11-27-18(26)13(2)24-17(25)15-12-14(19(21,22)23)9-10-16(15)20/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25)
InChIKey BRRJLEPSTFDNBM-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 7Mgil95DQF9
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 391.177056318 u
Formula C19H25F4NO3
InChI InChI=1S/C19H25F4NO3/c1-3-4-5-6-7-8-11-27-18(26)13(2)24-17(25)15-12-14(19(21,22)23)9-10-16(15)20/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25)
InChIKey BRRJLEPSTFDNBM-UHFFFAOYSA-N
Molecular Weight 391.407 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCCCCCCC)=O