4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid

C12H14F3NO3S — CID 61492732

IUPAC4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCOCC(F)(F)F)n1
InChIInChI=1S/C12H14F3NO3S/c1-7-5-8(2)16-10(9(7)11(17)18)20-4-3-19-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyGBDYFQRWMNVINA-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.07
Rot. Bonds6

About 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid

4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61492732) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61492732
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCOCC(F)(F)F)n1
InChIInChI=1S/C12H14F3NO3S/c1-7-5-8(2)16-10(9(7)11(17)18)20-4-3-19-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyGBDYFQRWMNVINA-UHFFFAOYSA-N
XLogP3.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid (CID 61492732) is 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCCOCC(F)(F)F)n1.
What is the InChIKey of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is GBDYFQRWMNVINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-7-5-8(2)16-10(9(7)11(17)18)20-4-3-19-6-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61492732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).