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

C11H16BrF2N3O — CID 107489360

IUPAC3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N(CCBr)CC(F)F)c1=O
InChIInChI=1S/C11H16BrF2N3O/c1-2-5-16-7-4-15-10(11(16)18)17(6-3-12)8-9(13)14/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyVQHSUFUFIKNENB-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.12
Rot. Bonds7

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

3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one (PubChem CID 107489360) has the molecular formula C11H16BrF2N3O and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one
PubChem CID107489360
Molecular FormulaC11H16BrF2N3O
Molecular Weight324.17 g/mol
Exact Mass323.04
IUPAC Name3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N(CCBr)CC(F)F)c1=O
InChIInChI=1S/C11H16BrF2N3O/c1-2-5-16-7-4-15-10(11(16)18)17(6-3-12)8-9(13)14/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyVQHSUFUFIKNENB-UHFFFAOYSA-N
XLogP2.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.12
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-difluoroethyl)amino]-1-propylpyrazin-2-one?
The IUPAC name of 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one (CID 107489360) is 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one is CCCn1ccnc(N(CCBr)CC(F)F)c1=O.
What is the InChIKey of 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one?
The InChIKey is VQHSUFUFIKNENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3O/c1-2-5-16-7-4-15-10(11(16)18)17(6-3-12)8-9(13)14/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one?
3-[2-bromoethyl(2,2-difluoroethyl)amino]-1-propylpyrazin-2-one has a molecular weight of 324.17 g/mol, XLogP of 2.12, 7 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-difluoroethyl)amino]-1-propylpyrazin-2-one is sourced from PubChem (CID 107489360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).