2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone

C12H14F3N3O2 — CID 79920016

IUPAC2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC3(CCC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10(19)9-7-18(17-16-9)8-2-5-20-11(6-8)3-1-4-11/h7-8H,1-6H2
InChIKeyHBOKKQXEJFLYSF-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.30
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone (PubChem CID 79920016) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone
PubChem CID79920016
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC3(CCC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10(19)9-7-18(17-16-9)8-2-5-20-11(6-8)3-1-4-11/h7-8H,1-6H2
InChIKeyHBOKKQXEJFLYSF-UHFFFAOYSA-N
XLogP2.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone (CID 79920016) is 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone is O=C(c1cn(C2CCOC3(CCC3)C2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone?
The InChIKey is HBOKKQXEJFLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)10(19)9-7-18(17-16-9)8-2-5-20-11(6-8)3-1-4-11/h7-8H,1-6H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone has a molecular weight of 289.26 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(5-oxaspiro[3.5]nonan-8-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 79920016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).