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Summary Geometry Related PDB entries

LO2

Summary

Name:	2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
Synonyms:	2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
Formula:	C22 H24 Cl F6 N O3
Formal charge:	0
Formula weight:	499.874 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
OpenEye OEToolkits	1.5.0	2-[4-[butyl-[(3-chloro-4,5-dimethoxy-phenyl)methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.341	CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.5.0	CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	QKFWYOZIIUVZRC-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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