3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one

C11H15BrF3N3O — CID 107490218

IUPAC3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N(CCBr)CC(F)(F)F)c1=O
InChIInChI=1S/C11H15BrF3N3O/c1-2-5-17-7-4-16-9(10(17)19)18(6-3-12)8-11(13,14)15/h4,7H,2-3,5-6,8H2,1H3
InChIKeyOUXNZCLOYUIRME-UHFFFAOYSA-N
MW342.16 g/mol
LogP2.42
Rot. Bonds6

About 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one

3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one (PubChem CID 107490218) has the molecular formula C11H15BrF3N3O and a molecular weight of 342.16 g/mol. Its IUPAC name is 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one
PubChem CID107490218
Molecular FormulaC11H15BrF3N3O
Molecular Weight342.16 g/mol
Exact Mass341.04
IUPAC Name3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N(CCBr)CC(F)(F)F)c1=O
InChIInChI=1S/C11H15BrF3N3O/c1-2-5-17-7-4-16-9(10(17)19)18(6-3-12)8-11(13,14)15/h4,7H,2-3,5-6,8H2,1H3
InChIKeyOUXNZCLOYUIRME-UHFFFAOYSA-N
XLogP2.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one?
The IUPAC name of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one (CID 107490218) is 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one is CCCn1ccnc(N(CCBr)CC(F)(F)F)c1=O.
What is the InChIKey of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one?
The InChIKey is OUXNZCLOYUIRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O/c1-2-5-17-7-4-16-9(10(17)19)18(6-3-12)8-11(13,14)15/h4,7H,2-3,5-6,8H2,1H3.
What are the key properties of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one?
3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one has a molecular weight of 342.16 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-propylpyrazin-2-one is sourced from PubChem (CID 107490218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).