4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid

C13H5F4N3O2 — CID 91259284

IUPAC4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid
SMILESO=C(O)C1(c2ccccn2)N=c2c(F)c(F)c(F)c(F)c2=N1
InChIInChI=1S/C13H5F4N3O2/c14-6-7(15)9(17)11-10(8(6)16)19-13(20-11,12(21)22)5-3-1-2-4-18-5/h1-4H,(H,21,22)
InChIKeyRXHLOJJBDXZZAW-UHFFFAOYSA-N
MW311.19 g/mol
LogP0.83
Rot. Bonds2

About 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid

4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid (PubChem CID 91259284) has the molecular formula C13H5F4N3O2 and a molecular weight of 311.19 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid
PubChem CID91259284
Molecular FormulaC13H5F4N3O2
Molecular Weight311.19 g/mol
Exact Mass311.03
IUPAC Name4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid
SMILESO=C(O)C1(c2ccccn2)N=c2c(F)c(F)c(F)c(F)c2=N1
InChIInChI=1S/C13H5F4N3O2/c14-6-7(15)9(17)11-10(8(6)16)19-13(20-11,12(21)22)5-3-1-2-4-18-5/h1-4H,(H,21,22)
InChIKeyRXHLOJJBDXZZAW-UHFFFAOYSA-N
XLogP0.83
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid?
The IUPAC name of 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid (CID 91259284) is 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid is O=C(O)C1(c2ccccn2)N=c2c(F)c(F)c(F)c(F)c2=N1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid?
The InChIKey is RXHLOJJBDXZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4N3O2/c14-6-7(15)9(17)11-10(8(6)16)19-13(20-11,12(21)22)5-3-1-2-4-18-5/h1-4H,(H,21,22).
What are the key properties of 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid?
4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid has a molecular weight of 311.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazole-2-carboxylic acid is sourced from PubChem (CID 91259284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).