6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid

C9H8F3NO3 — CID 63227111

IUPAC6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)3-4-13-5-6(8(15)16)1-2-7(13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyIELUAMJZKGCTJO-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.50
Rot. Bonds3

About 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid

6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid (PubChem CID 63227111) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid
PubChem CID63227111
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)3-4-13-5-6(8(15)16)1-2-7(13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyIELUAMJZKGCTJO-UHFFFAOYSA-N
XLogP1.50
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid (CID 63227111) is 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCC(F)(F)F)c1.
What is the InChIKey of 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid?
The InChIKey is IELUAMJZKGCTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)3-4-13-5-6(8(15)16)1-2-7(13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid?
6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63227111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).