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1-(4-(4-Bromo-2,5-dimethoxybenzyl)piperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

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1-(4-(4-Bromo-2,5-dimethoxybenzyl)piperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SpectraBase Compound ID C3N31YGcnif
InChI InChI=1S/C16H18BrF5N2O3/c1-26-12-8-11(17)13(27-2)7-10(12)9-23-3-5-24(6-4-23)14(25)15(18,19)16(20,21)22/h7-8H,3-6,9H2,1-2H3
InChIKey PZQVKAGRWIBOPK-UHFFFAOYSA-N
Mol Weight 461.23 g/mol
Molecular Formula C16H18BrF5N2O3
Exact Mass 460.042096 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1cVSSWdVpcQ
Name 1-(4-(4-Bromo-2,5-dimethoxybenzyl)piperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 460.042096260 u
Formula C16H18BrF5N2O3
InChI InChI=1S/C16H18BrF5N2O3/c1-26-12-8-11(17)13(27-2)7-10(12)9-23-3-5-24(6-4-23)14(25)15(18,19)16(20,21)22/h7-8H,3-6,9H2,1-2H3
InChIKey PZQVKAGRWIBOPK-UHFFFAOYSA-N
Molecular Weight 461.227 g/mol
SMILES C(N1CCN(CC1)C(C(F)(F)C(F)(F)F)=O)C1=C(C=C(C(=C1)OC)Br)OC