3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one

C6H5F3N2O — CID 176697552

IUPAC3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)3-4-5(12)11-2-1-10-4/h1-2H,3H2,(H,11,12)
InChIKeyOCSQMOKXYQOQDG-UHFFFAOYSA-N
MW178.11 g/mol
LogP0.87
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one

3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one (PubChem CID 176697552) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one
PubChem CID176697552
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)3-4-5(12)11-2-1-10-4/h1-2H,3H2,(H,11,12)
InChIKeyOCSQMOKXYQOQDG-UHFFFAOYSA-N
XLogP0.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one (CID 176697552) is 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one is O=c1[nH]ccnc1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
The InChIKey is OCSQMOKXYQOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)3-4-5(12)11-2-1-10-4/h1-2H,3H2,(H,11,12).
What are the key properties of 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one has a molecular weight of 178.11 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one is sourced from PubChem (CID 176697552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).