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

C11H17F2N3O2 — CID 114127782

IUPAC3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCCOCC(F)F)c1=O
InChIInChI=1S/C11H17F2N3O2/c1-8(2)16-5-3-14-10(11(16)17)15-4-6-18-7-9(12)13/h3,5,8-9H,4,6-7H2,1-2H3,(H,14,15)
InChIKeyPGOKOIULDDGVSR-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.52
Rot. Bonds7

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

3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one (PubChem CID 114127782) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one
PubChem CID114127782
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCCOCC(F)F)c1=O
InChIInChI=1S/C11H17F2N3O2/c1-8(2)16-5-3-14-10(11(16)17)15-4-6-18-7-9(12)13/h3,5,8-9H,4,6-7H2,1-2H3,(H,14,15)
InChIKeyPGOKOIULDDGVSR-UHFFFAOYSA-N
XLogP1.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.52
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-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one (CID 114127782) is 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NCCOCC(F)F)c1=O.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is PGOKOIULDDGVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-8(2)16-5-3-14-10(11(16)17)15-4-6-18-7-9(12)13/h3,5,8-9H,4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one?
3-[2-(2,2-difluoroethoxy)ethylamino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 261.27 g/mol, XLogP of 1.52, 7 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-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 114127782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).