6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid

C10H10F3NO3 — CID 115514358

IUPAC6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCCC(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)4-1-5-14-6-7(9(16)17)2-3-8(14)15/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyMBVAKDVSJRYWSU-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.89
Rot. Bonds4

About 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid

6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid (PubChem CID 115514358) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid
PubChem CID115514358
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCCC(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)4-1-5-14-6-7(9(16)17)2-3-8(14)15/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyMBVAKDVSJRYWSU-UHFFFAOYSA-N
XLogP1.89
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid (CID 115514358) is 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCCC(F)(F)F)c1.
What is the InChIKey of 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid?
The InChIKey is MBVAKDVSJRYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)4-1-5-14-6-7(9(16)17)2-3-8(14)15/h2-3,6H,1,4-5H2,(H,16,17).
What are the key properties of 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid?
6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 115514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).