5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid

C12H3Cl5FNO2 — CID 133089990

IUPAC5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5FNO2/c13-6-5(7(14)9(16)10(17)8(6)15)11-4(12(20)21)1-3(18)2-19-11/h1-2H,(H,20,21)
InChIKeyOMISFDYHAONJGX-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.85
Rot. Bonds2

About 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid

5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid (PubChem CID 133089990) has the molecular formula C12H3Cl5FNO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid
PubChem CID133089990
Molecular FormulaC12H3Cl5FNO2
Molecular Weight389.42 g/mol
Exact Mass386.86
IUPAC Name5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5FNO2/c13-6-5(7(14)9(16)10(17)8(6)15)11-4(12(20)21)1-3(18)2-19-11/h1-2H,(H,20,21)
InChIKeyOMISFDYHAONJGX-UHFFFAOYSA-N
XLogP5.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid (CID 133089990) is 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid is O=C(O)c1cc(F)cnc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid?
The InChIKey is OMISFDYHAONJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5FNO2/c13-6-5(7(14)9(16)10(17)8(6)15)11-4(12(20)21)1-3(18)2-19-11/h1-2H,(H,20,21).
What are the key properties of 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid?
5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 133089990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).