1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine

C18H19FN2O2 — CID 791274

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine
SMILESFc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19FN2O2/c19-15-3-1-2-4-16(15)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)23-13-22-17/h1-6,11H,7-10,12-13H2
InChIKeyVNNYASBHZWEYAF-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.88
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine (PubChem CID 791274) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine
PubChem CID791274
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine
SMILESFc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19FN2O2/c19-15-3-1-2-4-16(15)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)23-13-22-17/h1-6,11H,7-10,12-13H2
InChIKeyVNNYASBHZWEYAF-UHFFFAOYSA-N
XLogP2.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine (CID 791274) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine is Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine?
The InChIKey is VNNYASBHZWEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-15-3-1-2-4-16(15)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)23-13-22-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine has a molecular weight of 314.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 791274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).