2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone

C12H16F3N3O2 — CID 114623935

IUPAC2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone
SMILESCC1(C)CC(n2cc(C(=O)C(F)(F)F)nn2)C(C)(C)O1
InChIInChI=1S/C12H16F3N3O2/c1-10(2)5-8(11(3,4)20-10)18-6-7(16-17-18)9(19)12(13,14)15/h6,8H,5H2,1-4H3
InChIKeyNNHUICUDDPPJSK-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.54
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone (PubChem CID 114623935) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone
PubChem CID114623935
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone
SMILESCC1(C)CC(n2cc(C(=O)C(F)(F)F)nn2)C(C)(C)O1
InChIInChI=1S/C12H16F3N3O2/c1-10(2)5-8(11(3,4)20-10)18-6-7(16-17-18)9(19)12(13,14)15/h6,8H,5H2,1-4H3
InChIKeyNNHUICUDDPPJSK-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.54
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-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone (CID 114623935) is 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone is CC1(C)CC(n2cc(C(=O)C(F)(F)F)nn2)C(C)(C)O1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone?
The InChIKey is NNHUICUDDPPJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-10(2)5-8(11(3,4)20-10)18-6-7(16-17-18)9(19)12(13,14)15/h6,8H,5H2,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone has a molecular weight of 291.27 g/mol, XLogP of 2.54, 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-(2,2,5,5-tetramethyloxolan-3-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 114623935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).