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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, dodecyl ester

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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, dodecyl ester
SpectraBase Compound ID DzpVmI5ZQb4
InChI InChI=1S/C25H37F4NO3/c1-4-5-6-7-8-9-10-11-12-13-17-33-24(32)22(18(2)3)30-23(31)19-15-14-16-20(21(19)26)25(27,28)29/h14-16,18,22H,4-13,17H2,1-3H3,(H,30,31)
InChIKey VFEMLQLJNPWGAV-UHFFFAOYSA-N
Mol Weight 475.6 g/mol
Molecular Formula C25H37F4NO3
Exact Mass 475.270957 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 52mDKm0LBfw
Name L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 475.270956704 u
Formula C25H37F4NO3
InChI InChI=1S/C25H37F4NO3/c1-4-5-6-7-8-9-10-11-12-13-17-33-24(32)22(18(2)3)30-23(31)19-15-14-16-20(21(19)26)25(27,28)29/h14-16,18,22H,4-13,17H2,1-3H3,(H,30,31)
InChIKey VFEMLQLJNPWGAV-UHFFFAOYSA-N
Molecular Weight 475.569 g/mol
SMILES C(NC(C(C)C)C(=O)OCCCCCCCCCCCC)(=O)C1=CC=CC(=C1F)C(F)(F)F