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

View entire compound with spectra: 1 NMR

D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
SpectraBase Compound ID K75xuMIC6g3
InChI InChI=1S/C20H27F4NO3/c1-3-4-5-6-7-8-9-12-28-19(27)14(2)25-18(26)16-13-15(20(22,23)24)10-11-17(16)21/h10-11,13-14H,3-9,12H2,1-2H3,(H,25,26)
InChIKey OCBLGLDAZPGFQO-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 1YsmPOw24td
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 405.192706382 u
Formula C20H27F4NO3
InChI InChI=1S/C20H27F4NO3/c1-3-4-5-6-7-8-9-12-28-19(27)14(2)25-18(26)16-13-15(20(22,23)24)10-11-17(16)21/h10-11,13-14H,3-9,12H2,1-2H3,(H,25,26)
InChIKey OCBLGLDAZPGFQO-UHFFFAOYSA-N
Molecular Weight 405.434 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCCCCCCCC)=O