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.beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, pentyl ester

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.beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, pentyl ester
SpectraBase Compound ID 3dL8mdmILfo
InChI InChI=1S/C16H20F3NO3/c1-2-3-4-11-23-14(21)9-10-20-15(22)12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,20,22)
InChIKey LJHPPHUARPLNDP-UHFFFAOYSA-N
Mol Weight 331.34 g/mol
Molecular Formula C16H20F3NO3
Exact Mass 331.139528 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KcKDhvPH1St
Name .beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 331.139527994 u
Formula C16H20F3NO3
InChI InChI=1S/C16H20F3NO3/c1-2-3-4-11-23-14(21)9-10-20-15(22)12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,20,22)
InChIKey LJHPPHUARPLNDP-UHFFFAOYSA-N
Molecular Weight 331.335 g/mol
SMILES C1=CC(=CC=C1C(NCCC(OCCCCC)=O)=O)C(F)(F)F