4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one

C9H14F2N2O — CID 146389433

IUPAC4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one
SMILESCN1CCN(CC(=O)C=C(F)F)CC1
InChIInChI=1S/C9H14F2N2O/c1-12-2-4-13(5-3-12)7-8(14)6-9(10)11/h6H,2-5,7H2,1H3
InChIKeyRRUOWWLFINBGFJ-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.58
Rot. Bonds3

About 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one

4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one (PubChem CID 146389433) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one
PubChem CID146389433
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one
SMILESCN1CCN(CC(=O)C=C(F)F)CC1
InChIInChI=1S/C9H14F2N2O/c1-12-2-4-13(5-3-12)7-8(14)6-9(10)11/h6H,2-5,7H2,1H3
InChIKeyRRUOWWLFINBGFJ-UHFFFAOYSA-N
XLogP0.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one
CID 162736798
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
CID 170861659
2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one?
The IUPAC name of 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one (CID 146389433) is 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one.
What is the SMILES notation for 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one?
The canonical SMILES for 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one is CN1CCN(CC(=O)C=C(F)F)CC1.
What is the InChIKey of 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one?
The InChIKey is RRUOWWLFINBGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-12-2-4-13(5-3-12)7-8(14)6-9(10)11/h6H,2-5,7H2,1H3.
What are the key properties of 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one?
4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one has a molecular weight of 204.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one is sourced from PubChem (CID 146389433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).