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

C16H12F5NO2S — CID 21282445

IUPAC6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C16H12F5NO2S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)25-8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24)
InChIKeyZKLPDHGCKLRIBE-UHFFFAOYSA-N
MW377.33 g/mol
LogP5.45
Rot. Bonds5

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

6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282445) has the molecular formula C16H12F5NO2S and a molecular weight of 377.33 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282445
Molecular FormulaC16H12F5NO2S
Molecular Weight377.33 g/mol
Exact Mass377.05
IUPAC Name6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C16H12F5NO2S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)25-8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24)
InChIKeyZKLPDHGCKLRIBE-UHFFFAOYSA-N
XLogP5.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.45
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-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282445) is 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCc1c(Sc2ccccc2)c(C(F)F)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZKLPDHGCKLRIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO2S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)25-8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24).
What are the key properties of 6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-4-ethyl-5-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 377.33 g/mol, XLogP of 5.45, 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-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).