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

C9H10F3N3O2 — CID 55091866

IUPAC2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CC2CCCO2)nn1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(16)7-5-15(14-13-7)4-6-2-1-3-17-6/h5-6H,1-4H2
InChIKeyPWKHCDFUSAELHQ-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.20
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone (PubChem CID 55091866) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone
PubChem CID55091866
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CC2CCCO2)nn1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(16)7-5-15(14-13-7)4-6-2-1-3-17-6/h5-6H,1-4H2
InChIKeyPWKHCDFUSAELHQ-UHFFFAOYSA-N
XLogP1.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.20
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-2-ylmethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone (CID 55091866) is 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone is O=C(c1cn(CC2CCCO2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone?
The InChIKey is PWKHCDFUSAELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)8(16)7-5-15(14-13-7)4-6-2-1-3-17-6/h5-6H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone has a molecular weight of 249.19 g/mol, XLogP of 1.20, 3 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-2-ylmethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 55091866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).