1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C19H19FN2O3 — CID 3245056

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19FN2O3/c20-15-2-4-16(5-3-15)22-9-7-21(8-10-22)12-17(23)14-1-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2
InChIKeyAFOIOEPUKBDDFY-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.56
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3245056) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID3245056
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19FN2O3/c20-15-2-4-16(5-3-15)22-9-7-21(8-10-22)12-17(23)14-1-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2
InChIKeyAFOIOEPUKBDDFY-UHFFFAOYSA-N
XLogP2.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Graveoline
CID 353825
1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
(Z)-1-(benzo[d][1,3]dioxol-5-yl)-3-((3-fluorophenyl)amino)prop-2-en-1-one
CID 5310801
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
1-(1,3-Benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
1-(1,3-Benzodioxol-5-YL)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 4403716
4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-6-phenylpyrid-azin-3(2H)-one (14)
CID 126842803
5-[4-(1,3-Benzodioxol-5-Ylcarbonyl)piperazin-1-Yl]-2,3-Dihydroinden-1-One
CID 137348519
1-(4-(3-(4-(4-Fluorophenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone
CID 2946224
N-(2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 669568

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 3245056) is 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is AFOIOEPUKBDDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-15-2-4-16(5-3-15)22-9-7-21(8-10-22)12-17(23)14-1-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 342.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3245056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).