LO2

2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol

Created:2008-11-21
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count58
Aromatic Bond Count12
2D diagram of LO2

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Chemical Component Summary

Name2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
Synonyms2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
Systematic Name (OpenEye OEToolkits)2-[4-[butyl-[(3-chloro-4,5-dimethoxy-phenyl)methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
FormulaC22 H24 Cl F6 N O3
Molecular Weight499.874
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC
SMILESCACTVS3.341CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILESCACTVS3.341 CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3
InChIKeyInChI1.03 QKFWYOZIIUVZRC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL493033
PubChem 11352536
ChEMBL CHEMBL493033