2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid

C13H5Cl3F3NO2 — CID 118808083

IUPAC2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c(Cl)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H5Cl3F3NO2/c14-8-3-10(16)9(15)1-6(8)11-2-5(12(21)22)7(4-20-11)13(17,18)19/h1-4H,(H,21,22)
InChIKeySCSSKNSBTVKEDE-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.43
Rot. Bonds2

About 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid

2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 118808083) has the molecular formula C13H5Cl3F3NO2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID118808083
Molecular FormulaC13H5Cl3F3NO2
Molecular Weight370.54 g/mol
Exact Mass368.93
IUPAC Name2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c(Cl)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H5Cl3F3NO2/c14-8-3-10(16)9(15)1-6(8)11-2-5(12(21)22)7(4-20-11)13(17,18)19/h1-4H,(H,21,22)
InChIKeySCSSKNSBTVKEDE-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid (CID 118808083) is 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)c(Cl)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is SCSSKNSBTVKEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO2/c14-8-3-10(16)9(15)1-6(8)11-2-5(12(21)22)7(4-20-11)13(17,18)19/h1-4H,(H,21,22).
What are the key properties of 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid?
2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 370.54 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118808083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).