4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid

C8H4F5NO2 — CID 87597518

IUPAC4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-1-2-14-3-4(5)6(15)16/h1-3H,(H,15,16)
InChIKeyXXULKWHHVVESHY-UHFFFAOYSA-N
MW241.11 g/mol
LogP2.43
Rot. Bonds2

About 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid

4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid (PubChem CID 87597518) has the molecular formula C8H4F5NO2 and a molecular weight of 241.11 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid
PubChem CID87597518
Molecular FormulaC8H4F5NO2
Molecular Weight241.11 g/mol
Exact Mass241.02
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-1-2-14-3-4(5)6(15)16/h1-3H,(H,15,16)
InChIKeyXXULKWHHVVESHY-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid (CID 87597518) is 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid is O=C(O)c1cnccc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
The InChIKey is XXULKWHHVVESHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-1-2-14-3-4(5)6(15)16/h1-3H,(H,15,16).
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid has a molecular weight of 241.11 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87597518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).