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N-[1-(2-Methylbenzyl)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
SpectraBase Compound ID 4PRCtrO7AuA
InChI InChI=1S/C22H23F3N2O2/c1-15-8-2-3-9-16(15)14-27-13-7-6-12-19(21(27)29)26-20(28)17-10-4-5-11-18(17)22(23,24)25/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,26,28)
InChIKey VLSICDLKKIFHKW-UHFFFAOYSA-N
Mol Weight 404.43 g/mol
Molecular Formula C22H23F3N2O2
Exact Mass 404.171162 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HIOeC3vUC5I
Name N-[1-(2-Methylbenzyl)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
Comments Computed using HOSE algorithm
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Exact Mass 404.171162476 u
Formula C22H23F3N2O2
InChI InChI=1S/C22H23F3N2O2/c1-15-8-2-3-9-16(15)14-27-13-7-6-12-19(21(27)29)26-20(28)17-10-4-5-11-18(17)22(23,24)25/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,26,28)
InChIKey VLSICDLKKIFHKW-UHFFFAOYSA-N
Molecular Weight 404.433 g/mol
SMILES C(C1=C(C=CC=C1)C(F)(F)F)(=O)NC1C(N(CCCC1)CC1=C(C=CC=C1)C)=O