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

C6H6F3N3O2 — CID 62579602

IUPAC2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCO)nn1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)5(14)4-3-12(1-2-13)11-10-4/h3,13H,1-2H2
InChIKeyUJNROHUKRLSAPT-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.02
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone (PubChem CID 62579602) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone
PubChem CID62579602
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCO)nn1)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)5(14)4-3-12(1-2-13)11-10-4/h3,13H,1-2H2
InChIKeyUJNROHUKRLSAPT-UHFFFAOYSA-N
XLogP0.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone (CID 62579602) is 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone is O=C(c1cn(CCO)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone?
The InChIKey is UJNROHUKRLSAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)5(14)4-3-12(1-2-13)11-10-4/h3,13H,1-2H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone has a molecular weight of 209.13 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2-hydroxyethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62579602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).