2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone

C11H14F3N3O3 — CID 62579795

IUPAC2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(CCOC2CCCCO2)nn1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)10(18)8-7-17(16-15-8)4-6-20-9-3-1-2-5-19-9/h7,9H,1-6H2
InChIKeyWFVQIJWNYLHVQI-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.57
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone (PubChem CID 62579795) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone
PubChem CID62579795
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(CCOC2CCCCO2)nn1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)10(18)8-7-17(16-15-8)4-6-20-9-3-1-2-5-19-9/h7,9H,1-6H2
InChIKeyWFVQIJWNYLHVQI-UHFFFAOYSA-N
XLogP1.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone (CID 62579795) is 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone is O=C(c1cn(CCOC2CCCCO2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone?
The InChIKey is WFVQIJWNYLHVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c12-11(13,14)10(18)8-7-17(16-15-8)4-6-20-9-3-1-2-5-19-9/h7,9H,1-6H2.
What are the key properties of 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone has a molecular weight of 293.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62579795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).