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.beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, heptyl ester

View entire compound with spectra: 1 NMR

.beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, heptyl ester
SpectraBase Compound ID Lu0qNPTgdww
InChI InChI=1S/C18H24F3NO3/c1-2-3-4-5-6-12-25-16(23)10-11-22-17(24)14-8-7-9-15(13-14)18(19,20)21/h7-9,13H,2-6,10-12H2,1H3,(H,22,24)
InChIKey CHMUBIUEDBEBCM-UHFFFAOYSA-N
Mol Weight 359.39 g/mol
Molecular Formula C18H24F3NO3
Exact Mass 359.170828 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A8Nvf629OKv
Name .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 359.170828123 u
Formula C18H24F3NO3
InChI InChI=1S/C18H24F3NO3/c1-2-3-4-5-6-12-25-16(23)10-11-22-17(24)14-8-7-9-15(13-14)18(19,20)21/h7-9,13H,2-6,10-12H2,1H3,(H,22,24)
InChIKey CHMUBIUEDBEBCM-UHFFFAOYSA-N
Molecular Weight 359.389 g/mol
SMILES C1=C(C=CC=C1C(NCCC(OCCCCCCC)=O)=O)C(F)(F)F