5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole

C21H17F3N2O3S — CID 141085641

IUPAC5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)cs3)c2cc1OC
InChIInChI=1S/C21H17F3N2O3S/c1-27-18-8-16-17(9-19(18)28-2)26(12-25-16)20-7-14(11-30-20)29-10-13-5-3-4-6-15(13)21(22,23)24/h3-9,11-12H,10H2,1-2H3
InChIKeyOEQLDOFAUCXSSB-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.70
Rot. Bonds6

About 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole

5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole (PubChem CID 141085641) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole.

Molecular Properties

Compound Name5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole
PubChem CID141085641
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)cs3)c2cc1OC
InChIInChI=1S/C21H17F3N2O3S/c1-27-18-8-16-17(9-19(18)28-2)26(12-25-16)20-7-14(11-30-20)29-10-13-5-3-4-6-15(13)21(22,23)24/h3-9,11-12H,10H2,1-2H3
InChIKeyOEQLDOFAUCXSSB-UHFFFAOYSA-N
XLogP5.70
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole?
The IUPAC name of 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole (CID 141085641) is 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole.
What is the SMILES notation for 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole?
The canonical SMILES for 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole is COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)cs3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole?
The InChIKey is OEQLDOFAUCXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-27-18-8-16-17(9-19(18)28-2)26(12-25-16)20-7-14(11-30-20)29-10-13-5-3-4-6-15(13)21(22,23)24/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole?
5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole has a molecular weight of 434.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole is sourced from PubChem (CID 141085641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).