6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

C18H19FN2O3 — CID 2466853

IUPAC6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2
InChIInChI=1S/C18H19FN2O3/c19-14-1-3-15(4-2-14)21-7-5-20(6-8-21)11-13-9-17-18(10-16(13)22)24-12-23-17/h1-4,9-10,22H,5-8,11-12H2
InChIKeyNWDYFPRHGYHJQM-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.58
Rot. Bonds3

About 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 2466853) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID2466853
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2
InChIInChI=1S/C18H19FN2O3/c19-14-1-3-15(4-2-14)21-7-5-20(6-8-21)11-13-9-17-18(10-16(13)22)24-12-23-17/h1-4,9-10,22H,5-8,11-12H2
InChIKeyNWDYFPRHGYHJQM-UHFFFAOYSA-N
XLogP2.58
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol 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 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (CID 2466853) is 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2.
What is the InChIKey of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is NWDYFPRHGYHJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-14-1-3-15(4-2-14)21-7-5-20(6-8-21)11-13-9-17-18(10-16(13)22)24-12-23-17/h1-4,9-10,22H,5-8,11-12H2.
What are the key properties of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 330.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 2466853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).