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

C13H14F5NO2S — CID 21282437

IUPAC6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(SC(C)C)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H14F5NO2S/c1-4-6-7(12(20)21)10(13(16,17)18)19-8(11(14)15)9(6)22-5(2)3/h5,11H,4H2,1-3H3,(H,20,21)
InChIKeySPKBOMLNLVBROW-UHFFFAOYSA-N
MW343.32 g/mol
LogP4.80
Rot. Bonds5

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

6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282437) has the molecular formula C13H14F5NO2S and a molecular weight of 343.32 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282437
Molecular FormulaC13H14F5NO2S
Molecular Weight343.32 g/mol
Exact Mass343.07
IUPAC Name6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(SC(C)C)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H14F5NO2S/c1-4-6-7(12(20)21)10(13(16,17)18)19-8(11(14)15)9(6)22-5(2)3/h5,11H,4H2,1-3H3,(H,20,21)
InChIKeySPKBOMLNLVBROW-UHFFFAOYSA-N
XLogP4.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.80
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-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282437) is 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCc1c(SC(C)C)c(C(F)F)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is SPKBOMLNLVBROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2S/c1-4-6-7(12(20)21)10(13(16,17)18)19-8(11(14)15)9(6)22-5(2)3/h5,11H,4H2,1-3H3,(H,20,21).
What are the key properties of 6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-4-ethyl-5-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 343.32 g/mol, XLogP of 4.80, 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-propan-2-ylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).