2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone

C13H13FN4O2 — CID 131702666

IUPAC2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CC(n2nccn2)C1
InChIInChI=1S/C13H13FN4O2/c14-10-1-3-12(4-2-10)20-9-13(19)17-7-11(8-17)18-15-5-6-16-18/h1-6,11H,7-9H2
InChIKeyJTWPLVNHQYZPFA-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.88
Rot. Bonds4

About 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone (PubChem CID 131702666) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone
PubChem CID131702666
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CC(n2nccn2)C1
InChIInChI=1S/C13H13FN4O2/c14-10-1-3-12(4-2-10)20-9-13(19)17-7-11(8-17)18-15-5-6-16-18/h1-6,11H,7-9H2
InChIKeyJTWPLVNHQYZPFA-UHFFFAOYSA-N
XLogP0.88
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone (CID 131702666) is 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CC(n2nccn2)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone?
The InChIKey is JTWPLVNHQYZPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-10-1-3-12(4-2-10)20-9-13(19)17-7-11(8-17)18-15-5-6-16-18/h1-6,11H,7-9H2.
What are the key properties of 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone has a molecular weight of 276.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[3-(triazol-2-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 131702666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).