3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one

C9H13F2N3O2 — CID 103081615

IUPAC3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCCOCC(F)F)c1=O
InChIInChI=1S/C9H13F2N3O2/c1-14-4-2-12-8(9(14)15)13-3-5-16-6-7(10)11/h2,4,7H,3,5-6H2,1H3,(H,12,13)
InChIKeyMSGPOULVAABOHY-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.47
Rot. Bonds6

About 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one

3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one (PubChem CID 103081615) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one
PubChem CID103081615
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCCOCC(F)F)c1=O
InChIInChI=1S/C9H13F2N3O2/c1-14-4-2-12-8(9(14)15)13-3-5-16-6-7(10)11/h2,4,7H,3,5-6H2,1H3,(H,12,13)
InChIKeyMSGPOULVAABOHY-UHFFFAOYSA-N
XLogP0.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.47
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 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one (CID 103081615) is 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one is Cn1ccnc(NCCOCC(F)F)c1=O.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one?
The InChIKey is MSGPOULVAABOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-14-4-2-12-8(9(14)15)13-3-5-16-6-7(10)11/h2,4,7H,3,5-6H2,1H3,(H,12,13).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one?
3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one has a molecular weight of 233.22 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylamino]-1-methylpyrazin-2-one is sourced from PubChem (CID 103081615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).