2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid

C13H9ClF2N2O2S — CID 43343623

IUPAC2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C13H9ClF2N2O2S/c14-10-5-7(12(19)20)6-11(18-10)17-8-3-1-2-4-9(8)21-13(15)16/h1-6,13H,(H,17,18)(H,19,20)
InChIKeyAYEYMABLEKPKFC-UHFFFAOYSA-N
MW330.74 g/mol
LogP4.49
Rot. Bonds5

About 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid

2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid (PubChem CID 43343623) has the molecular formula C13H9ClF2N2O2S and a molecular weight of 330.74 g/mol. Its IUPAC name is 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid
PubChem CID43343623
Molecular FormulaC13H9ClF2N2O2S
Molecular Weight330.74 g/mol
Exact Mass330.00
IUPAC Name2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C13H9ClF2N2O2S/c14-10-5-7(12(19)20)6-11(18-10)17-8-3-1-2-4-9(8)21-13(15)16/h1-6,13H,(H,17,18)(H,19,20)
InChIKeyAYEYMABLEKPKFC-UHFFFAOYSA-N
XLogP4.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid (CID 43343623) is 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(Nc2ccccc2SC(F)F)c1.
What is the InChIKey of 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid?
The InChIKey is AYEYMABLEKPKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2S/c14-10-5-7(12(19)20)6-11(18-10)17-8-3-1-2-4-9(8)21-13(15)16/h1-6,13H,(H,17,18)(H,19,20).
What are the key properties of 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid?
2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid has a molecular weight of 330.74 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(difluoromethylsulfanyl)anilino]pyridine-4-carboxylic acid is sourced from PubChem (CID 43343623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).