2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C17H15F2N3O3 — CID 67229775

IUPAC2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Nc2c(F)cccc2F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15F2N3O3/c1-25-8-7-22-14-6-5-10(16(23)24)9-13(14)20-17(22)21-15-11(18)3-2-4-12(15)19/h2-6,9H,7-8H2,1H3,(H,20,21)(H,23,24)
InChIKeyXXHLIQXFYPGPJM-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.40
Rot. Bonds6

About 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 67229775) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID67229775
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Nc2c(F)cccc2F)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15F2N3O3/c1-25-8-7-22-14-6-5-10(16(23)24)9-13(14)20-17(22)21-15-11(18)3-2-4-12(15)19/h2-6,9H,7-8H2,1H3,(H,20,21)(H,23,24)
InChIKeyXXHLIQXFYPGPJM-UHFFFAOYSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 67229775) is 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Nc2c(F)cccc2F)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is XXHLIQXFYPGPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-25-8-7-22-14-6-5-10(16(23)24)9-13(14)20-17(22)21-15-11(18)3-2-4-12(15)19/h2-6,9H,7-8H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 347.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67229775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).