2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid

C12H5Cl2F2NO2 — CID 165410682

IUPAC2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(F)c1-c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H5Cl2F2NO2/c13-9-1-5(2-10(14)17-9)11-7(12(18)19)3-6(15)4-8(11)16/h1-4H,(H,18,19)
InChIKeyXTIRCGPSFTWFFF-UHFFFAOYSA-N
MW304.08 g/mol
LogP4.03
Rot. Bonds2

About 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid

2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid (PubChem CID 165410682) has the molecular formula C12H5Cl2F2NO2 and a molecular weight of 304.08 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid
PubChem CID165410682
Molecular FormulaC12H5Cl2F2NO2
Molecular Weight304.08 g/mol
Exact Mass302.97
IUPAC Name2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(F)c1-c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H5Cl2F2NO2/c13-9-1-5(2-10(14)17-9)11-7(12(18)19)3-6(15)4-8(11)16/h1-4H,(H,18,19)
InChIKeyXTIRCGPSFTWFFF-UHFFFAOYSA-N
XLogP4.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 54.03
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)-3,5-difluorobenzoic acid?
The IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid (CID 165410682) is 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid?
The canonical SMILES for 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)cc(F)c1-c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid?
The InChIKey is XTIRCGPSFTWFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F2NO2/c13-9-1-5(2-10(14)17-9)11-7(12(18)19)3-6(15)4-8(11)16/h1-4H,(H,18,19).
What are the key properties of 2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid?
2-(2,6-dichloro-4-pyridinyl)-3,5-difluorobenzoic acid has a molecular weight of 304.08 g/mol, XLogP of 4.03, 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)-3,5-difluorobenzoic acid is sourced from PubChem (CID 165410682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).