4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid

C17H10F6N2O5 — CID 158991650

IUPAC4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESC=Cc1cc(C(=O)O)nc(C(F)(F)F)c1.O=Cc1cc(C(=O)O)nc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2.C8H4F3NO3/c1-2-5-3-6(8(14)15)13-7(4-5)9(10,11)12;9-8(10,11)6-2-4(3-13)1-5(12-6)7(14)15/h2-4H,1H2,(H,14,15);1-3H,(H,14,15)
InChIKeyJQFRMHJAYXCNCQ-UHFFFAOYSA-N
MW436.26 g/mol
LogP4.05
Rot. Bonds4

About 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid

4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 158991650) has the molecular formula C17H10F6N2O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID158991650
Molecular FormulaC17H10F6N2O5
Molecular Weight436.26 g/mol
Exact Mass436.05
IUPAC Name4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESC=Cc1cc(C(=O)O)nc(C(F)(F)F)c1.O=Cc1cc(C(=O)O)nc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2.C8H4F3NO3/c1-2-5-3-6(8(14)15)13-7(4-5)9(10,11)12;9-8(10,11)6-2-4(3-13)1-5(12-6)7(14)15/h2-4H,1H2,(H,14,15);1-3H,(H,14,15)
InChIKeyJQFRMHJAYXCNCQ-UHFFFAOYSA-N
XLogP4.05
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid (CID 158991650) is 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid is C=Cc1cc(C(=O)O)nc(C(F)(F)F)c1.O=Cc1cc(C(=O)O)nc(C(F)(F)F)c1.
What is the InChIKey of 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is JQFRMHJAYXCNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2.C8H4F3NO3/c1-2-5-3-6(8(14)15)13-7(4-5)9(10,11)12;9-8(10,11)6-2-4(3-13)1-5(12-6)7(14)15/h2-4H,1H2,(H,14,15);1-3H,(H,14,15).
What are the key properties of 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid?
4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 436.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-(trifluoromethyl)pyridine-2-carboxylic acid;4-formyl-6-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).