6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C12H12F5NO2S — CID 21282440

IUPAC6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(SC(C)C)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H12F5NO2S/c1-4(2)21-8-5(3)6(11(19)20)9(12(15,16)17)18-7(8)10(13)14/h4,10H,1-3H3,(H,19,20)
InChIKeyCEAIFBYZFGXDEZ-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.55
Rot. Bonds4

About 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282440) has the molecular formula C12H12F5NO2S and a molecular weight of 329.29 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282440
Molecular FormulaC12H12F5NO2S
Molecular Weight329.29 g/mol
Exact Mass329.05
IUPAC Name6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(SC(C)C)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H12F5NO2S/c1-4(2)21-8-5(3)6(11(19)20)9(12(15,16)17)18-7(8)10(13)14/h4,10H,1-3H3,(H,19,20)
InChIKeyCEAIFBYZFGXDEZ-UHFFFAOYSA-N
XLogP4.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282440) is 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1c(SC(C)C)c(C(F)F)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CEAIFBYZFGXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2S/c1-4(2)21-8-5(3)6(11(19)20)9(12(15,16)17)18-7(8)10(13)14/h4,10H,1-3H3,(H,19,20).
What are the key properties of 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 329.29 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-methyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).