2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate

C15H10Cl2F4N2O4 — CID 87439911

IUPAC2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1C(F)(F)F.O=C(O)c1ccnc(Cl)c1F
InChIInChI=1S/C9H7ClF3NO2.C6H3ClFNO2/c1-2-16-8(15)5-3-4-6(10)14-7(5)9(11,12)13;7-5-4(8)3(6(10)11)1-2-9-5/h3-4H,2H2,1H3;1-2H,(H,10,11)
InChIKeyWWZAYANOLDZNLJ-UHFFFAOYSA-N
MW429.15 g/mol
LogP4.50
Rot. Bonds3

About 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate

2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87439911) has the molecular formula C15H10Cl2F4N2O4 and a molecular weight of 429.15 g/mol. Its IUPAC name is 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87439911
Molecular FormulaC15H10Cl2F4N2O4
Molecular Weight429.15 g/mol
Exact Mass428.00
IUPAC Name2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1C(F)(F)F.O=C(O)c1ccnc(Cl)c1F
InChIInChI=1S/C9H7ClF3NO2.C6H3ClFNO2/c1-2-16-8(15)5-3-4-6(10)14-7(5)9(11,12)13;7-5-4(8)3(6(10)11)1-2-9-5/h3-4H,2H2,1H3;1-2H,(H,10,11)
InChIKeyWWZAYANOLDZNLJ-UHFFFAOYSA-N
XLogP4.50
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.15
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate 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 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate (CID 87439911) is 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1C(F)(F)F.O=C(O)c1ccnc(Cl)c1F.
What is the InChIKey of 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WWZAYANOLDZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2.C6H3ClFNO2/c1-2-16-8(15)5-3-4-6(10)14-7(5)9(11,12)13;7-5-4(8)3(6(10)11)1-2-9-5/h3-4H,2H2,1H3;1-2H,(H,10,11).
What are the key properties of 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?
2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 429.15 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87439911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).