1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one

C11H16F3N3O — CID 113327802

IUPAC1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
SMILESCC(C)n1ccnc(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C11H16F3N3O/c1-8(2)17-7-6-16-9(10(17)18)15-5-3-4-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyJNZZUTWQFCTBOW-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.58
Rot. Bonds5

About 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one

1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one (PubChem CID 113327802) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
PubChem CID113327802
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
SMILESCC(C)n1ccnc(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C11H16F3N3O/c1-8(2)17-7-6-16-9(10(17)18)15-5-3-4-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyJNZZUTWQFCTBOW-UHFFFAOYSA-N
XLogP2.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.58
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-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The IUPAC name of 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one (CID 113327802) is 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The canonical SMILES for 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one is CC(C)n1ccnc(NCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The InChIKey is JNZZUTWQFCTBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-8(2)17-7-6-16-9(10(17)18)15-5-3-4-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one has a molecular weight of 263.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one is sourced from PubChem (CID 113327802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).