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

C15H10F5NO2S — CID 21282452

IUPAC6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C15H10F5NO2S/c1-7-9(14(22)23)12(15(18,19)20)21-10(13(16)17)11(7)24-8-5-3-2-4-6-8/h2-6,13H,1H3,(H,22,23)
InChIKeyHSXAAINZPKAOMH-UHFFFAOYSA-N
MW363.31 g/mol
LogP5.20
Rot. Bonds4

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

6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282452) has the molecular formula C15H10F5NO2S and a molecular weight of 363.31 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282452
Molecular FormulaC15H10F5NO2S
Molecular Weight363.31 g/mol
Exact Mass363.04
IUPAC Name6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C15H10F5NO2S/c1-7-9(14(22)23)12(15(18,19)20)21-10(13(16)17)11(7)24-8-5-3-2-4-6-8/h2-6,13H,1H3,(H,22,23)
InChIKeyHSXAAINZPKAOMH-UHFFFAOYSA-N
XLogP5.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.31
LogP ≤ 55.20
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-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282452) is 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is HSXAAINZPKAOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO2S/c1-7-9(14(22)23)12(15(18,19)20)21-10(13(16)17)11(7)24-8-5-3-2-4-6-8/h2-6,13H,1H3,(H,22,23).
What are the key properties of 6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-4-methyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 363.31 g/mol, XLogP of 5.20, 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-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).