2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid

C12H6Cl2FNO2 — CID 165411391

IUPAC2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H6Cl2FNO2/c13-10-3-6(4-11(14)16-10)8-2-1-7(15)5-9(8)12(17)18/h1-5H,(H,17,18)
InChIKeyWPNKPJARMUZOKL-UHFFFAOYSA-N
MW286.09 g/mol
LogP3.89
Rot. Bonds2

About 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid

2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid (PubChem CID 165411391) has the molecular formula C12H6Cl2FNO2 and a molecular weight of 286.09 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid
PubChem CID165411391
Molecular FormulaC12H6Cl2FNO2
Molecular Weight286.09 g/mol
Exact Mass284.98
IUPAC Name2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H6Cl2FNO2/c13-10-3-6(4-11(14)16-10)8-2-1-7(15)5-9(8)12(17)18/h1-5H,(H,17,18)
InChIKeyWPNKPJARMUZOKL-UHFFFAOYSA-N
XLogP3.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.09
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid (CID 165411391) is 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1-c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid?
The InChIKey is WPNKPJARMUZOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FNO2/c13-10-3-6(4-11(14)16-10)8-2-1-7(15)5-9(8)12(17)18/h1-5H,(H,17,18).
What are the key properties of 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid?
2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid has a molecular weight of 286.09 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-pyridinyl)-5-fluorobenzoic acid is sourced from PubChem (CID 165411391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).