5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid

C11H12F3NO4 — CID 114201647

IUPAC5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid
SMILESCOc1cn(C(C)CC(F)(F)F)c(C(=O)O)cc1=O
InChIInChI=1S/C11H12F3NO4/c1-6(4-11(12,13)14)15-5-9(19-2)8(16)3-7(15)10(17)18/h3,5-6H,4H2,1-2H3,(H,17,18)
InChIKeyBKCSDMUYUMNQKY-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.07
Rot. Bonds4

About 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid

5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid (PubChem CID 114201647) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid
PubChem CID114201647
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid
SMILESCOc1cn(C(C)CC(F)(F)F)c(C(=O)O)cc1=O
InChIInChI=1S/C11H12F3NO4/c1-6(4-11(12,13)14)15-5-9(19-2)8(16)3-7(15)10(17)18/h3,5-6H,4H2,1-2H3,(H,17,18)
InChIKeyBKCSDMUYUMNQKY-UHFFFAOYSA-N
XLogP2.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid?
The IUPAC name of 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid (CID 114201647) is 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid is COc1cn(C(C)CC(F)(F)F)c(C(=O)O)cc1=O.
What is the InChIKey of 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid?
The InChIKey is BKCSDMUYUMNQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-6(4-11(12,13)14)15-5-9(19-2)8(16)3-7(15)10(17)18/h3,5-6H,4H2,1-2H3,(H,17,18).
What are the key properties of 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid?
5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid has a molecular weight of 279.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxo-1-(4,4,4-trifluorobutan-2-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 114201647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).