3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one

C16H21FN2O2 — CID 110903828

IUPAC3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CCO)CC1)c1ccccc1F
InChIInChI=1S/C16H21FN2O2/c1-13(14-4-2-3-5-15(14)17)12-16(21)19-8-6-18(7-9-19)10-11-20/h2-5,12,20H,6-11H2,1H3
InChIKeyCTWVALJOPIWJFC-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.37
Rot. Bonds4

About 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one

3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 110903828) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
PubChem CID110903828
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CCO)CC1)c1ccccc1F
InChIInChI=1S/C16H21FN2O2/c1-13(14-4-2-3-5-15(14)17)12-16(21)19-8-6-18(7-9-19)10-11-20/h2-5,12,20H,6-11H2,1H3
InChIKeyCTWVALJOPIWJFC-UHFFFAOYSA-N
XLogP1.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111487178
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
CID 60575584
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
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
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
CID 126781414
2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308316
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one (CID 110903828) is 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one is CC(=CC(=O)N1CCN(CCO)CC1)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is CTWVALJOPIWJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-13(14-4-2-3-5-15(14)17)12-16(21)19-8-6-18(7-9-19)10-11-20/h2-5,12,20H,6-11H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one?
3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 292.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 110903828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).