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

C9H12F3N3O2 — CID 63826672

IUPAC1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
SMILESCn1ccnc(NCCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-15-4-2-13-7(8(15)16)14-3-5-17-6-9(10,11)12/h2,4H,3,5-6H2,1H3,(H,13,14)
InChIKeyJAMVDMFNIVJEAB-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.77
Rot. Bonds5

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

1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one (PubChem CID 63826672) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
PubChem CID63826672
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one
SMILESCn1ccnc(NCCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-15-4-2-13-7(8(15)16)14-3-5-17-6-9(10,11)12/h2,4H,3,5-6H2,1H3,(H,13,14)
InChIKeyJAMVDMFNIVJEAB-UHFFFAOYSA-N
XLogP0.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.77
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-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The IUPAC name of 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one (CID 63826672) is 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The canonical SMILES for 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one is Cn1ccnc(NCCOCC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
The InChIKey is JAMVDMFNIVJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-15-4-2-13-7(8(15)16)14-3-5-17-6-9(10,11)12/h2,4H,3,5-6H2,1H3,(H,13,14).
What are the key properties of 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one?
1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one has a molecular weight of 251.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazin-2-one is sourced from PubChem (CID 63826672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).