1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one

C12H18F3N3O2 — CID 63827202

IUPAC1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCOCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)18-6-4-16-9(10(18)19)17-5-7-20-8-12(13,14)15/h4,6H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyISDJQLXVLFRJCO-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.99
Rot. Bonds5

About 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one

1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one (PubChem CID 63827202) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
PubChem CID63827202
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCOCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)18-6-4-16-9(10(18)19)17-5-7-20-8-12(13,14)15/h4,6H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyISDJQLXVLFRJCO-UHFFFAOYSA-N
XLogP1.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one (CID 63827202) is 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one is CC(C)(C)n1ccnc(NCCOCC(F)(F)F)c1=O.
What is the InChIKey of 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The InChIKey is ISDJQLXVLFRJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)18-6-4-16-9(10(18)19)17-5-7-20-8-12(13,14)15/h4,6H,5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one has a molecular weight of 293.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one is sourced from PubChem (CID 63827202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).