1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one

C12H18F3N3O — CID 115520490

IUPAC1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O/c1-11(2,3)18-8-7-17-9(10(18)19)16-6-4-5-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyKIVLMGOXTRJQNN-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.75
Rot. Bonds4

About 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one

1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one (PubChem CID 115520490) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
PubChem CID115520490
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O/c1-11(2,3)18-8-7-17-9(10(18)19)16-6-4-5-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyKIVLMGOXTRJQNN-UHFFFAOYSA-N
XLogP2.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.75
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-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one (CID 115520490) is 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one is CC(C)(C)n1ccnc(NCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The InChIKey is KIVLMGOXTRJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-11(2,3)18-8-7-17-9(10(18)19)16-6-4-5-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one has a molecular weight of 277.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one is sourced from PubChem (CID 115520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).