2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid

C13H9F3N2O2S — CID 1202532

IUPAC2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)21-9-4-1-3-8(7-9)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
InChIKeyDVSUJRJYWLHXNW-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.14
Rot. Bonds4

About 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid

2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid (PubChem CID 1202532) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid
PubChem CID1202532
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)21-9-4-1-3-8(7-9)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
InChIKeyDVSUJRJYWLHXNW-UHFFFAOYSA-N
XLogP4.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid (CID 1202532) is 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is DVSUJRJYWLHXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)21-9-4-1-3-8(7-9)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 1202532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).