1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one

C13H20F3N3O — CID 115520596

IUPAC1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C13H20F3N3O/c1-12(2,3)19-9-8-18-10(11(19)20)17-7-5-4-6-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyIWCLWBWZOVBPHT-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.14
Rot. Bonds5

About 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one

1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (PubChem CID 115520596) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
PubChem CID115520596
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C13H20F3N3O/c1-12(2,3)19-9-8-18-10(11(19)20)17-7-5-4-6-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyIWCLWBWZOVBPHT-UHFFFAOYSA-N
XLogP3.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (CID 115520596) is 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is CC(C)(C)n1ccnc(NCCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The InChIKey is IWCLWBWZOVBPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-12(2,3)19-9-8-18-10(11(19)20)17-7-5-4-6-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one has a molecular weight of 291.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is sourced from PubChem (CID 115520596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).