2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone

C8H8F3N3O2 — CID 63564204

IUPAC2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC2)nn1)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7(15)6-3-14(13-12-6)5-1-2-16-4-5/h3,5H,1-2,4H2
InChIKeyTYGFXAOREKLLSU-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.98
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone (PubChem CID 63564204) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone
PubChem CID63564204
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC2)nn1)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7(15)6-3-14(13-12-6)5-1-2-16-4-5/h3,5H,1-2,4H2
InChIKeyTYGFXAOREKLLSU-UHFFFAOYSA-N
XLogP0.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.98
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-(oxolan-3-yl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone (CID 63564204) is 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone is O=C(c1cn(C2CCOC2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone?
The InChIKey is TYGFXAOREKLLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)7(15)6-3-14(13-12-6)5-1-2-16-4-5/h3,5H,1-2,4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(oxolan-3-yl)triazol-4-yl]ethanone has a molecular weight of 235.16 g/mol, XLogP of 0.98, 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-(oxolan-3-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 63564204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).