2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole

C21H23F3N2O3 — CID 46309205

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole
SMILESCCOCCn1c(Cc2ccc(OC)c(OC)c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23F3N2O3/c1-4-29-10-9-26-17-7-6-15(21(22,23)24)13-16(17)25-20(26)12-14-5-8-18(27-2)19(11-14)28-3/h5-8,11,13H,4,9-10,12H2,1-3H3
InChIKeyDQHMWJIMFNLAAV-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.70
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 46309205) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole
PubChem CID46309205
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole
SMILESCCOCCn1c(Cc2ccc(OC)c(OC)c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23F3N2O3/c1-4-29-10-9-26-17-7-6-15(21(22,23)24)13-16(17)25-20(26)12-14-5-8-18(27-2)19(11-14)28-3/h5-8,11,13H,4,9-10,12H2,1-3H3
InChIKeyDQHMWJIMFNLAAV-UHFFFAOYSA-N
XLogP4.70
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole (CID 46309205) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole is CCOCCn1c(Cc2ccc(OC)c(OC)c2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is DQHMWJIMFNLAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-4-29-10-9-26-17-7-6-15(21(22,23)24)13-16(17)25-20(26)12-14-5-8-18(27-2)19(11-14)28-3/h5-8,11,13H,4,9-10,12H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 408.42 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 46309205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).