2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid

C15H9ClF6N2O4S — CID 159666589

IUPAC2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)cc(C(F)(F)F)n1.O=C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2S.C7H3ClF3NO2/c1-15-6-3-4(7(13)14)2-5(12-6)8(9,10)11;8-5-2-3(6(13)14)1-4(12-5)7(9,10)11/h2-3H,1H3,(H,13,14);1-2H,(H,13,14)
InChIKeyMTMDPKJEHYIHES-UHFFFAOYSA-N
MW462.76 g/mol
LogP4.97
Rot. Bonds3

About 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid

2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 159666589) has the molecular formula C15H9ClF6N2O4S and a molecular weight of 462.76 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID159666589
Molecular FormulaC15H9ClF6N2O4S
Molecular Weight462.76 g/mol
Exact Mass461.99
IUPAC Name2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)cc(C(F)(F)F)n1.O=C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2S.C7H3ClF3NO2/c1-15-6-3-4(7(13)14)2-5(12-6)8(9,10)11;8-5-2-3(6(13)14)1-4(12-5)7(9,10)11/h2-3H,1H3,(H,13,14);1-2H,(H,13,14)
InChIKeyMTMDPKJEHYIHES-UHFFFAOYSA-N
XLogP4.97
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.76
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-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 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid (CID 159666589) is 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid is CSc1cc(C(=O)O)cc(C(F)(F)F)n1.O=C(O)c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is MTMDPKJEHYIHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S.C7H3ClF3NO2/c1-15-6-3-4(7(13)14)2-5(12-6)8(9,10)11;8-5-2-3(6(13)14)1-4(12-5)7(9,10)11/h2-3H,1H3,(H,13,14);1-2H,(H,13,14).
What are the key properties of 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid?
2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 462.76 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 159666589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).