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

C8H7F6N3O2 — CID 62579610

IUPAC2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(CCOCC(F)(F)F)nn1)C(F)(F)F
InChIInChI=1S/C8H7F6N3O2/c9-7(10,11)4-19-2-1-17-3-5(15-16-17)6(18)8(12,13)14/h3H,1-2,4H2
InChIKeyZVBBXYCTJFSTEU-UHFFFAOYSA-N
MW291.15 g/mol
LogP1.60
Rot. Bonds5

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

2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone (PubChem CID 62579610) has the molecular formula C8H7F6N3O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone
PubChem CID62579610
Molecular FormulaC8H7F6N3O2
Molecular Weight291.15 g/mol
Exact Mass291.04
IUPAC Name2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(CCOCC(F)(F)F)nn1)C(F)(F)F
InChIInChI=1S/C8H7F6N3O2/c9-7(10,11)4-19-2-1-17-3-5(15-16-17)6(18)8(12,13)14/h3H,1-2,4H2
InChIKeyZVBBXYCTJFSTEU-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone (CID 62579610) is 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone is O=C(c1cn(CCOCC(F)(F)F)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone?
The InChIKey is ZVBBXYCTJFSTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6N3O2/c9-7(10,11)4-19-2-1-17-3-5(15-16-17)6(18)8(12,13)14/h3H,1-2,4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone has a molecular weight of 291.15 g/mol, XLogP of 1.60, 5 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-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).