2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one

C9H14F2N2O — CID 45080990

IUPAC2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one
SMILESC=CCC(F)(F)C(=O)N1CCNCC1
InChIInChI=1S/C9H14F2N2O/c1-2-3-9(10,11)8(14)13-6-4-12-5-7-13/h2,12H,1,3-7H2
InChIKeyXYBHPGWSZHRLSI-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.63
Rot. Bonds3

About 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one

2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one (PubChem CID 45080990) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one
PubChem CID45080990
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one
SMILESC=CCC(F)(F)C(=O)N1CCNCC1
InChIInChI=1S/C9H14F2N2O/c1-2-3-9(10,11)8(14)13-6-4-12-5-7-13/h2,12H,1,3-7H2
InChIKeyXYBHPGWSZHRLSI-UHFFFAOYSA-N
XLogP0.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one?
The IUPAC name of 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one (CID 45080990) is 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one.
What is the SMILES notation for 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one?
The canonical SMILES for 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one is C=CCC(F)(F)C(=O)N1CCNCC1.
What is the InChIKey of 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one?
The InChIKey is XYBHPGWSZHRLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-2-3-9(10,11)8(14)13-6-4-12-5-7-13/h2,12H,1,3-7H2.
What are the key properties of 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one?
2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one has a molecular weight of 204.22 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-piperazin-1-ylpent-4-en-1-one is sourced from PubChem (CID 45080990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).