6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C12H12F5NO2S — CID 21282454

IUPAC6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCSc1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1CC
InChIInChI=1S/C12H12F5NO2S/c1-3-5-6(11(19)20)9(12(15,16)17)18-7(10(13)14)8(5)21-4-2/h10H,3-4H2,1-2H3,(H,19,20)
InChIKeyJCMXDIWWOZEBIV-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.41
Rot. Bonds5

About 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282454) has the molecular formula C12H12F5NO2S and a molecular weight of 329.29 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282454
Molecular FormulaC12H12F5NO2S
Molecular Weight329.29 g/mol
Exact Mass329.05
IUPAC Name6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCSc1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1CC
InChIInChI=1S/C12H12F5NO2S/c1-3-5-6(11(19)20)9(12(15,16)17)18-7(10(13)14)8(5)21-4-2/h10H,3-4H2,1-2H3,(H,19,20)
InChIKeyJCMXDIWWOZEBIV-UHFFFAOYSA-N
XLogP4.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282454) is 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCSc1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1CC.
What is the InChIKey of 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is JCMXDIWWOZEBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2S/c1-3-5-6(11(19)20)9(12(15,16)17)18-7(10(13)14)8(5)21-4-2/h10H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 329.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-ethyl-5-ethylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).