For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Pentazocine, chlorodifluoroacetate

View entire compound with spectra: 1 NMR

Pentazocine, chlorodifluoroacetate
SpectraBase Compound ID FOeQXd4NCx
InChI InChI=1S/C21H26ClF2NO2/c1-13(2)7-9-25-10-8-20(4)14(3)18(25)11-15-5-6-16(12-17(15)20)27-19(26)21(22,23)24/h5-7,12,14,18H,8-11H2,1-4H3/t14-,18-,20-/m1/s1
InChIKey JHUGQCOZGAWNRX-LXGCGDOSSA-N
Mol Weight 397.89 g/mol
Molecular Formula C21H26ClF2NO2
Exact Mass 397.162013 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID UNfVtVWrJy
Name Pentazocine, chlorodifluoroacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 397.162013105 u
Formula C21H26ClF2NO2
InChI InChI=1S/C21H26ClF2NO2/c1-13(2)7-9-25-10-8-20(4)14(3)18(25)11-15-5-6-16(12-17(15)20)27-19(26)21(22,23)24/h5-7,12,14,18H,8-11H2,1-4H3/t14-,18-,20-/m1/s1
InChIKey JHUGQCOZGAWNRX-LXGCGDOSSA-N
Molecular Weight 397.894 g/mol
SMILES C1=2[C@]3([C@@]([H])([C@@](CC2C=CC(=C1)OC(C(F)(F)Cl)=O)(N(CC3)CC=C(C)C)[H])C)C