(2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate

C11H8F4N2O3 — CID 138689750

IUPAC(2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(C2(F)CNC2)cn1
InChIInChI=1S/C11H8F4N2O3/c12-10(4-16-5-10)6-1-2-7(17-3-6)8(18)20-9(19)11(13,14)15/h1-3,16H,4-5H2
InChIKeyROQJUCOGVJDJHW-UHFFFAOYSA-N
MW292.19 g/mol
LogP1.10
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate

(2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate (PubChem CID 138689750) has the molecular formula C11H8F4N2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate
PubChem CID138689750
Molecular FormulaC11H8F4N2O3
Molecular Weight292.19 g/mol
Exact Mass292.05
IUPAC Name(2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(C2(F)CNC2)cn1
InChIInChI=1S/C11H8F4N2O3/c12-10(4-16-5-10)6-1-2-7(17-3-6)8(18)20-9(19)11(13,14)15/h1-3,16H,4-5H2
InChIKeyROQJUCOGVJDJHW-UHFFFAOYSA-N
XLogP1.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate 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 (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate (CID 138689750) is (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate is O=C(OC(=O)C(F)(F)F)c1ccc(C2(F)CNC2)cn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate?
The InChIKey is ROQJUCOGVJDJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O3/c12-10(4-16-5-10)6-1-2-7(17-3-6)8(18)20-9(19)11(13,14)15/h1-3,16H,4-5H2.
What are the key properties of (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate?
(2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate has a molecular weight of 292.19 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-(3-fluoroazetidin-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 138689750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).