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

C9H10F3N3O2 — CID 63937500

IUPAC2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOCC2)nn1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(16)7-5-15(14-13-7)6-1-3-17-4-2-6/h5-6H,1-4H2
InChIKeyPFLAHWUGMTYGKM-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.37
Rot. Bonds2

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

2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone (PubChem CID 63937500) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone
PubChem CID63937500
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOCC2)nn1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(16)7-5-15(14-13-7)6-1-3-17-4-2-6/h5-6H,1-4H2
InChIKeyPFLAHWUGMTYGKM-UHFFFAOYSA-N
XLogP1.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.37
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-(oxan-4-yl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone (CID 63937500) is 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone is O=C(c1cn(C2CCOCC2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone?
The InChIKey is PFLAHWUGMTYGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)8(16)7-5-15(14-13-7)6-1-3-17-4-2-6/h5-6H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(oxan-4-yl)triazol-4-yl]ethanone has a molecular weight of 249.19 g/mol, XLogP of 1.37, 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-(oxan-4-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 63937500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).