1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C20H20ClFN2O3 — CID 1241688

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20ClFN2O3/c21-16-2-1-3-17(22)15(16)11-20(25)24-8-6-23(7-9-24)12-14-4-5-18-19(10-14)27-13-26-18/h1-5,10H,6-9,11-13H2
InChIKeyOGJHSDNLKWOMMS-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 1241688) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID1241688
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20ClFN2O3/c21-16-2-1-3-17(22)15(16)11-20(25)24-8-6-23(7-9-24)12-14-4-5-18-19(10-14)27-13-26-18/h1-5,10H,6-9,11-13H2
InChIKeyOGJHSDNLKWOMMS-UHFFFAOYSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 1241688) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is OGJHSDNLKWOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c21-16-2-1-3-17(22)15(16)11-20(25)24-8-6-23(7-9-24)12-14-4-5-18-19(10-14)27-13-26-18/h1-5,10H,6-9,11-13H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 390.84 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 1241688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).