1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one

C14H15FN2O — CID 116825867

IUPAC1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
SMILESCN1CCN(C#CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O/c1-16-8-10-17(11-9-16)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,8-11H2,1H3
InChIKeyCSYATHVAXQPGJQ-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.22
Rot. Bonds1

About 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one

1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one (PubChem CID 116825867) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
PubChem CID116825867
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
SMILESCN1CCN(C#CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O/c1-16-8-10-17(11-9-16)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,8-11H2,1H3
InChIKeyCSYATHVAXQPGJQ-UHFFFAOYSA-N
XLogP1.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825869
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825593
1-(4-fluorophenyl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-one
CID 19879482
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 4-fluorobenzoate
CID 755785
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxobutanamide
CID 110615202
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 61342532
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
(4-fluorophenyl)-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916416

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one (CID 116825867) is 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one is CN1CCN(C#CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The InChIKey is CSYATHVAXQPGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-16-8-10-17(11-9-16)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,8-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one has a molecular weight of 246.28 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 116825867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).