2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one

C9H15FN2O — CID 131183108

IUPAC2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CCNCC1
InChIInChI=1S/C9H15FN2O/c1-7(2)8(10)9(13)12-5-3-11-4-6-12/h11H,3-6H2,1-2H3
InChIKeyVPRWFAJIOQLOON-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.68
Rot. Bonds1

About 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one

2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one (PubChem CID 131183108) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one
PubChem CID131183108
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CCNCC1
InChIInChI=1S/C9H15FN2O/c1-7(2)8(10)9(13)12-5-3-11-4-6-12/h11H,3-6H2,1-2H3
InChIKeyVPRWFAJIOQLOON-UHFFFAOYSA-N
XLogP0.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one?
The IUPAC name of 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one (CID 131183108) is 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one.
What is the SMILES notation for 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one?
The canonical SMILES for 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one is CC(C)=C(F)C(=O)N1CCNCC1.
What is the InChIKey of 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one?
The InChIKey is VPRWFAJIOQLOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-7(2)8(10)9(13)12-5-3-11-4-6-12/h11H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one?
2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-1-piperazin-1-ylbut-2-en-1-one is sourced from PubChem (CID 131183108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).