1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one

C11H16F3N3O2 — CID 63828797

IUPAC1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
SMILESCC(C)n1ccnc(NCCOCC(F)(F)F)c1=O
InChIInChI=1S/C11H16F3N3O2/c1-8(2)17-5-3-15-9(10(17)18)16-4-6-19-7-11(12,13)14/h3,5,8H,4,6-7H2,1-2H3,(H,15,16)
InChIKeyNSJPGYDKQVTZKN-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.82
Rot. Bonds6

About 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one

1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one (PubChem CID 63828797) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
PubChem CID63828797
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
SMILESCC(C)n1ccnc(NCCOCC(F)(F)F)c1=O
InChIInChI=1S/C11H16F3N3O2/c1-8(2)17-5-3-15-9(10(17)18)16-4-6-19-7-11(12,13)14/h3,5,8H,4,6-7H2,1-2H3,(H,15,16)
InChIKeyNSJPGYDKQVTZKN-UHFFFAOYSA-N
XLogP1.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.82
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-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The IUPAC name of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one (CID 63828797) is 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The canonical SMILES for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one is CC(C)n1ccnc(NCCOCC(F)(F)F)c1=O.
What is the InChIKey of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The InChIKey is NSJPGYDKQVTZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-8(2)17-5-3-15-9(10(17)18)16-4-6-19-7-11(12,13)14/h3,5,8H,4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one has a molecular weight of 279.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one is sourced from PubChem (CID 63828797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).