2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid

C18H8F4N2O2S — CID 88583057

IUPAC2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccs4)c(F)c3F)nc12
InChIInChI=1S/C18H8F4N2O2S/c19-12-10(9-5-2-6-27-9)13(20)15(22)11(14(12)21)17-23-8-4-1-3-7(18(25)26)16(8)24-17/h1-6H,(H,23,24)(H,25,26)
InChIKeyHXAHPIFOQVKSSZ-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.21
Rot. Bonds3

About 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid

2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 88583057) has the molecular formula C18H8F4N2O2S and a molecular weight of 392.33 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID88583057
Molecular FormulaC18H8F4N2O2S
Molecular Weight392.33 g/mol
Exact Mass392.02
IUPAC Name2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccs4)c(F)c3F)nc12
InChIInChI=1S/C18H8F4N2O2S/c19-12-10(9-5-2-6-27-9)13(20)15(22)11(14(12)21)17-23-8-4-1-3-7(18(25)26)16(8)24-17/h1-6H,(H,23,24)(H,25,26)
InChIKeyHXAHPIFOQVKSSZ-UHFFFAOYSA-N
XLogP5.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 88583057) is 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccs4)c(F)c3F)nc12.
What is the InChIKey of 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HXAHPIFOQVKSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F4N2O2S/c19-12-10(9-5-2-6-27-9)13(20)15(22)11(14(12)21)17-23-8-4-1-3-7(18(25)26)16(8)24-17/h1-6H,(H,23,24)(H,25,26).
What are the key properties of 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 392.33 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 88583057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).