1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one

C9H11F4N3O — CID 114169632

IUPAC1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one
SMILESCCn1ccnc(NCC(F)(F)C(F)F)c1=O
InChIInChI=1S/C9H11F4N3O/c1-2-16-4-3-14-6(7(16)17)15-5-9(12,13)8(10)11/h3-4,8H,2,5H2,1H3,(H,14,15)
InChIKeyKQIHLSKWYPWGQD-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.58
Rot. Bonds5

About 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one

1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one (PubChem CID 114169632) has the molecular formula C9H11F4N3O and a molecular weight of 253.20 g/mol. Its IUPAC name is 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one
PubChem CID114169632
Molecular FormulaC9H11F4N3O
Molecular Weight253.20 g/mol
Exact Mass253.08
IUPAC Name1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one
SMILESCCn1ccnc(NCC(F)(F)C(F)F)c1=O
InChIInChI=1S/C9H11F4N3O/c1-2-16-4-3-14-6(7(16)17)15-5-9(12,13)8(10)11/h3-4,8H,2,5H2,1H3,(H,14,15)
InChIKeyKQIHLSKWYPWGQD-UHFFFAOYSA-N
XLogP1.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one?
The IUPAC name of 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one (CID 114169632) is 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one is CCn1ccnc(NCC(F)(F)C(F)F)c1=O.
What is the InChIKey of 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one?
The InChIKey is KQIHLSKWYPWGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O/c1-2-16-4-3-14-6(7(16)17)15-5-9(12,13)8(10)11/h3-4,8H,2,5H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one?
1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one has a molecular weight of 253.20 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,2,3,3-tetrafluoropropylamino)pyrazin-2-one is sourced from PubChem (CID 114169632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).