3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid

C13H9F2NO2S — CID 66474465

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H9F2NO2S/c14-13(15)19-9-3-1-8(2-4-9)11-7-16-6-5-10(11)12(17)18/h1-7,13H,(H,17,18)
InChIKeyCXAAGKPQRWNUAL-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.76
Rot. Bonds4

About 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid

3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 66474465) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid
PubChem CID66474465
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H9F2NO2S/c14-13(15)19-9-3-1-8(2-4-9)11-7-16-6-5-10(11)12(17)18/h1-7,13H,(H,17,18)
InChIKeyCXAAGKPQRWNUAL-UHFFFAOYSA-N
XLogP3.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid (CID 66474465) is 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1-c1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid?
The InChIKey is CXAAGKPQRWNUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-13(15)19-9-3-1-8(2-4-9)11-7-16-6-5-10(11)12(17)18/h1-7,13H,(H,17,18).
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid?
3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 66474465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).