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

C20H20FNO3 — CID 16668216

IUPAC1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20FNO3/c21-17-4-2-1-3-16(17)12-20(23)22-9-7-14(8-10-22)15-5-6-18-19(11-15)25-13-24-18/h1-6,11,14H,7-10,12-13H2
InChIKeyORMMHRZLNCENGN-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.50
Rot. Bonds3

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

1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 16668216) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID16668216
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20FNO3/c21-17-4-2-1-3-16(17)12-20(23)22-9-7-14(8-10-22)15-5-6-18-19(11-15)25-13-24-18/h1-6,11,14H,7-10,12-13H2
InChIKeyORMMHRZLNCENGN-UHFFFAOYSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-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-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone (CID 16668216) is 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CCC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is ORMMHRZLNCENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-17-4-2-1-3-16(17)12-20(23)22-9-7-14(8-10-22)15-5-6-18-19(11-15)25-13-24-18/h1-6,11,14H,7-10,12-13H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 341.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 16668216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).