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

C12H3Cl5FNO2 — CID 133089976

IUPAC2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5FNO2/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(20)21)1-2-19-11(4)18/h1-2H,(H,20,21)
InChIKeyVBSCLCCEFJDJMO-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.85
Rot. Bonds2

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

2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid (PubChem CID 133089976) has the molecular formula C12H3Cl5FNO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid
PubChem CID133089976
Molecular FormulaC12H3Cl5FNO2
Molecular Weight389.42 g/mol
Exact Mass386.86
IUPAC Name2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5FNO2/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(20)21)1-2-19-11(4)18/h1-2H,(H,20,21)
InChIKeyVBSCLCCEFJDJMO-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-(2,4,6-trichlorophenyl)pyridine-4-carboxylic acid
CID 133090252
2-fluoro-3-phenylpyridine-4-carboxylic acid
CID 46314938
3-chloropyridine-2,4-dicarboxylic acid
CID 134247663
lithium;2,3-dichloropyridine-4-carboxylic acid;hydride
CID 174387872
2-chloro-3-(2,3-difluorophenyl)pyridine-4-carboxylic acid
CID 119009735
methyl 2-fluoro-3-(2,3,6-trichlorophenyl)pyridine-4-carboxylate
CID 133091002
5,7-dichloro-6-fluoroquinoline-4-carboxylic acid
CID 107584360
2-chloro-3-formylpyridine-4-carboxylic acid
CID 70700634
2-chloro-3-(3,5-dichlorophenyl)pyridine-4-carboxylic acid
CID 119000557
3-chloro-2-(N-methylanilino)pyridine-4-carboxylic acid
CID 107062181
3-chloro-2-(2,3,6-trichlorophenyl)pyridine-4-carboxylic acid
CID 134637312
3-chloro-2-(2,6-dichlorophenyl)pyridine-4-carboxylic acid
CID 133087953

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid (CID 133089976) is 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid?
The InChIKey is VBSCLCCEFJDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5FNO2/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(20)21)1-2-19-11(4)18/h1-2H,(H,20,21).
What are the key properties of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid?
2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-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 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 133089976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).