4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C13H14F2N4O2 — CID 12806794

About 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12806794) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

• Compound Name: 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
• PubChem CID: 12806794
• Molecular Formula: C13H14F2N4O2
• Molecular Weight: 296.28 g/mol
• Exact Mass: 296.11
• IUPAC Name: 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
• SMILES: CC(C)(CF)C(=O)C(Oc1cccc(F)n1)n1cncn1
• InChI: InChI=1S/C13H14F2N4O2/c1-13(2,6-14)11(20)12(19-8-16-7-17-19)21-10-5-3-4-9(15)18-10/h3-5,7-8,12H,6H2,1-2H3
• InChIKey: IPJITIWFBVGXLJ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.28
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?

The IUPAC name of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12806794) is 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

What is the SMILES notation for 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?

The canonical SMILES for 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(CF)C(=O)C(Oc1cccc(F)n1)n1cncn1.

What is the InChIKey of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?

The InChIKey is IPJITIWFBVGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-13(2,6-14)11(20)12(19-8-16-7-17-19)21-10-5-3-4-9(15)18-10/h3-5,7-8,12H,6H2,1-2H3.

What are the key properties of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?

4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 296.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 12806794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).