2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid

C21H12F4N2O2 — CID 22482468

IUPAC2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIInChI=1S/C21H12F4N2O2/c22-13-5-2-6-14(23)12(13)10-27-17-9-1-4-11(21(28)29)19(17)26-20(27)18-15(24)7-3-8-16(18)25/h1-9H,10H2,(H,28,29)
InChIKeyWGDBSFCTDROKSJ-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.01
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid

2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 22482468) has the molecular formula C21H12F4N2O2 and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
PubChem CID22482468
Molecular FormulaC21H12F4N2O2
Molecular Weight400.33 g/mol
Exact Mass400.08
IUPAC Name2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIInChI=1S/C21H12F4N2O2/c22-13-5-2-6-14(23)12(13)10-27-17-9-1-4-11(21(28)29)19(17)26-20(27)18-15(24)7-3-8-16(18)25/h1-9H,10H2,(H,28,29)
InChIKeyWGDBSFCTDROKSJ-UHFFFAOYSA-N
XLogP5.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid (CID 22482468) is 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is WGDBSFCTDROKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O2/c22-13-5-2-6-14(23)12(13)10-27-17-9-1-4-11(21(28)29)19(17)26-20(27)18-15(24)7-3-8-16(18)25/h1-9H,10H2,(H,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid?
2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 400.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 22482468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).