3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid

C12H6F3NO2 — CID 115503075

IUPAC3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C12H6F3NO2/c13-9-4-11(15)10(14)3-7(9)8-5-16-2-1-6(8)12(17)18/h1-5H,(H,17,18)
InChIKeyJMUFCNPVSFPBSF-UHFFFAOYSA-N
MW253.18 g/mol
LogP2.86
Rot. Bonds2

About 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid

3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid (PubChem CID 115503075) has the molecular formula C12H6F3NO2 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
PubChem CID115503075
Molecular FormulaC12H6F3NO2
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C12H6F3NO2/c13-9-4-11(15)10(14)3-7(9)8-5-16-2-1-6(8)12(17)18/h1-5H,(H,17,18)
InChIKeyJMUFCNPVSFPBSF-UHFFFAOYSA-N
XLogP2.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
3-(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313119
4-(4-chloro-2,5-difluorophenyl)pyridine-3-carboxylic acid
CID 86710327
3-(2,5-dichlorophenyl)pyridine-4-carboxylic acid
CID 53224000
4-fluoropyridine-3-carboxylic acid
CID 2762936
3-pyrimidin-5-ylpyridine-4-carboxylic acid
CID 66475076
3-(2-chlorophenyl)pyridine-4-carboxylic acid
CID 53222992
4-(2,4,5-trifluoroanilino)pyridine-3-carboxylic acid
CID 81243645
3-(4-methylphenyl)pyridine-4-carboxylic acid
CID 19865918
3-(2-chloro-4-methylphenyl)pyridine-4-carboxylic acid
CID 53223423
3-(2-fluoro-4-iodophenyl)pyridine-4-carboxamide
CID 141254692
3-(3-carboxyphenyl)pyridine-4-carboxylic acid
CID 53223171

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid (CID 115503075) is 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1-c1cc(F)c(F)cc1F.
What is the InChIKey of 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid?
The InChIKey is JMUFCNPVSFPBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO2/c13-9-4-11(15)10(14)3-7(9)8-5-16-2-1-6(8)12(17)18/h1-5H,(H,17,18).
What are the key properties of 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid?
3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid has a molecular weight of 253.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 115503075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).