1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole

C16H15FIN3O — CID 71909549

IUPAC1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole
SMILESCCn1c(COc2ccc(C)nc2I)nc2cc(F)ccc21
InChIInChI=1S/C16H15FIN3O/c1-3-21-13-6-5-11(17)8-12(13)20-15(21)9-22-14-7-4-10(2)19-16(14)18/h4-8H,3,9H2,1-2H3
InChIKeyQEYXQVBRIDQNSL-UHFFFAOYSA-N
MW411.22 g/mol
LogP4.08
Rot. Bonds4

About 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole

1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole (PubChem CID 71909549) has the molecular formula C16H15FIN3O and a molecular weight of 411.22 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole
PubChem CID71909549
Molecular FormulaC16H15FIN3O
Molecular Weight411.22 g/mol
Exact Mass411.02
IUPAC Name1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole
SMILESCCn1c(COc2ccc(C)nc2I)nc2cc(F)ccc21
InChIInChI=1S/C16H15FIN3O/c1-3-21-13-6-5-11(17)8-12(13)20-15(21)9-22-14-7-4-10(2)19-16(14)18/h4-8H,3,9H2,1-2H3
InChIKeyQEYXQVBRIDQNSL-UHFFFAOYSA-N
XLogP4.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole?
The IUPAC name of 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole (CID 71909549) is 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole.
What is the SMILES notation for 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole?
The canonical SMILES for 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole is CCn1c(COc2ccc(C)nc2I)nc2cc(F)ccc21.
What is the InChIKey of 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole?
The InChIKey is QEYXQVBRIDQNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FIN3O/c1-3-21-13-6-5-11(17)8-12(13)20-15(21)9-22-14-7-4-10(2)19-16(14)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole?
1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole has a molecular weight of 411.22 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-2-[(2-iodo-6-methyl-3-pyridinyl)oxymethyl]benzimidazole is sourced from PubChem (CID 71909549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).