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L-Alanine, N-(4-trifluoromethylbenzoyl)-, isohexyl ester

View entire compound with spectra: 1 NMR

L-Alanine, N-(4-trifluoromethylbenzoyl)-, isohexyl ester
SpectraBase Compound ID FnC6PY0VPOq
InChI InChI=1S/C17H22F3NO3/c1-11(2)5-4-10-24-16(23)12(3)21-15(22)13-6-8-14(9-7-13)17(18,19)20/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,22)
InChIKey LYOUPONZGVPIMS-UHFFFAOYSA-N
Mol Weight 345.36 g/mol
Molecular Formula C17H22F3NO3
Exact Mass 345.155178 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6e20Kyvl9tf
Name L-Alanine, N-(4-trifluoromethylbenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 345.155178058 u
Formula C17H22F3NO3
InChI InChI=1S/C17H22F3NO3/c1-11(2)5-4-10-24-16(23)12(3)21-15(22)13-6-8-14(9-7-13)17(18,19)20/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,22)
InChIKey LYOUPONZGVPIMS-UHFFFAOYSA-N
Molecular Weight 345.362 g/mol
SMILES C1=CC(=CC=C1C(NC(C(OCCCC(C)C)=O)C)=O)C(F)(F)F