2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C11H12ClF3N2OS — CID 79876806

IUPAC2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(CCCl)Sc1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C11H12ClF3N2OS/c1-6(4-5-12)19-10-7(9(16)18)2-3-8(17-10)11(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,18)
InChIKeyBYGHNBKUHLSILT-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.31
Rot. Bonds5

About 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide

2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 79876806) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID79876806
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(CCCl)Sc1nc(C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C11H12ClF3N2OS/c1-6(4-5-12)19-10-7(9(16)18)2-3-8(17-10)11(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,18)
InChIKeyBYGHNBKUHLSILT-UHFFFAOYSA-N
XLogP3.31
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 79876806) is 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CC(CCCl)Sc1nc(C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BYGHNBKUHLSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c1-6(4-5-12)19-10-7(9(16)18)2-3-8(17-10)11(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,18).
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 312.74 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 79876806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).