4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole

C21H22BrF3N2O2 — CID 11328907

IUPAC4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C(F)(F)F)cc(OC)c21
InChIInChI=1S/C21H22BrF3N2O2/c1-12(2)13-5-7-14(8-6-13)20-26-18-17(22)15(21(23,24)25)11-16(29-4)19(18)27(20)9-10-28-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyOIESZMZYLDBOPS-UHFFFAOYSA-N
MW471.32 g/mol
LogP6.26
Rot. Bonds6

About 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole

4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 11328907) has the molecular formula C21H22BrF3N2O2 and a molecular weight of 471.32 g/mol. Its IUPAC name is 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole
PubChem CID11328907
Molecular FormulaC21H22BrF3N2O2
Molecular Weight471.32 g/mol
Exact Mass470.08
IUPAC Name4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C(F)(F)F)cc(OC)c21
InChIInChI=1S/C21H22BrF3N2O2/c1-12(2)13-5-7-14(8-6-13)20-26-18-17(22)15(21(23,24)25)11-16(29-4)19(18)27(20)9-10-28-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyOIESZMZYLDBOPS-UHFFFAOYSA-N
XLogP6.26
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole (CID 11328907) is 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C(F)(F)F)cc(OC)c21.
What is the InChIKey of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is OIESZMZYLDBOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2O2/c1-12(2)13-5-7-14(8-6-13)20-26-18-17(22)15(21(23,24)25)11-16(29-4)19(18)27(20)9-10-28-3/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole?
4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 471.32 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 11328907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).