1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one

C9H12F3N3O — CID 62938252

IUPAC1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
SMILESCC(C)n1ccnc(NCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O/c1-6(2)15-4-3-13-7(8(15)16)14-5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyLLXMNKOGGMRYCO-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.80
Rot. Bonds3

About 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one

1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one (PubChem CID 62938252) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
PubChem CID62938252
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
SMILESCC(C)n1ccnc(NCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O/c1-6(2)15-4-3-13-7(8(15)16)14-5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyLLXMNKOGGMRYCO-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one?
The IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one (CID 62938252) is 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one?
The canonical SMILES for 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one is CC(C)n1ccnc(NCC(F)(F)F)c1=O.
What is the InChIKey of 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one?
The InChIKey is LLXMNKOGGMRYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(2)15-4-3-13-7(8(15)16)14-5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one?
1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one has a molecular weight of 235.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one is sourced from PubChem (CID 62938252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).