6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid

C8H4F5NO3 — CID 86611250

IUPAC6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F5NO3/c9-7(10,8(11,12)13)5-3(6(16)17)1-2-4(15)14-5/h1-2H,(H,14,15)(H,16,17)
InChIKeyZMUCGYYLHZGEII-UHFFFAOYSA-N
MW257.11 g/mol
LogP1.73
Rot. Bonds2

About 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid

6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid (PubChem CID 86611250) has the molecular formula C8H4F5NO3 and a molecular weight of 257.11 g/mol. Its IUPAC name is 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid
PubChem CID86611250
Molecular FormulaC8H4F5NO3
Molecular Weight257.11 g/mol
Exact Mass257.01
IUPAC Name6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F5NO3/c9-7(10,8(11,12)13)5-3(6(16)17)1-2-4(15)14-5/h1-2H,(H,14,15)(H,16,17)
InChIKeyZMUCGYYLHZGEII-UHFFFAOYSA-N
XLogP1.73
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid (CID 86611250) is 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc(=O)[nH]c1C(F)(F)C(F)(F)F.
What is the InChIKey of 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is ZMUCGYYLHZGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO3/c9-7(10,8(11,12)13)5-3(6(16)17)1-2-4(15)14-5/h1-2H,(H,14,15)(H,16,17).
What are the key properties of 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid?
6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 257.11 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 86611250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).