3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one

C14H17FN2O — CID 126781789

IUPAC3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
SMILESCC(=CC(=O)N1CCNCC1)c1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-11(12-4-2-3-5-13(12)15)10-14(18)17-8-6-16-7-9-17/h2-5,10,16H,6-9H2,1H3
InChIKeyBWMWUFVKSWVUDI-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.66
Rot. Bonds2

About 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one

3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one (PubChem CID 126781789) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
PubChem CID126781789
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
SMILESCC(=CC(=O)N1CCNCC1)c1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-11(12-4-2-3-5-13(12)15)10-14(18)17-8-6-16-7-9-17/h2-5,10,16H,6-9H2,1H3
InChIKeyBWMWUFVKSWVUDI-UHFFFAOYSA-N
XLogP1.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.66
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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Related Compounds

3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
CID 110903828
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
CID 60575584
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
CID 126781414
3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 126775432
(E)-3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 132965539
3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
CID 126794407
2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
CID 132984174
(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone
CID 82511301
(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82243413
1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one
CID 116924095

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one (CID 126781789) is 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one is CC(=CC(=O)N1CCNCC1)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one?
The InChIKey is BWMWUFVKSWVUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-11(12-4-2-3-5-13(12)15)10-14(18)17-8-6-16-7-9-17/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one?
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one has a molecular weight of 248.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one is sourced from PubChem (CID 126781789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).