1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine

C18H18BrFN2O2 — CID 1266105

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)cc1
InChIInChI=1S/C18H18BrFN2O2/c19-16-10-18-17(23-12-24-18)9-13(16)11-21-5-7-22(8-6-21)15-3-1-14(20)2-4-15/h1-4,9-10H,5-8,11-12H2
InChIKeyDPJWSFOJMSMPMY-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.64
Rot. Bonds3

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

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine (PubChem CID 1266105) has the molecular formula C18H18BrFN2O2 and a molecular weight of 393.26 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine
PubChem CID1266105
Molecular FormulaC18H18BrFN2O2
Molecular Weight393.26 g/mol
Exact Mass392.05
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)cc1
InChIInChI=1S/C18H18BrFN2O2/c19-16-10-18-17(23-12-24-18)9-13(16)11-21-5-7-22(8-6-21)15-3-1-14(20)2-4-15/h1-4,9-10H,5-8,11-12H2
InChIKeyDPJWSFOJMSMPMY-UHFFFAOYSA-N
XLogP3.64
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine (CID 1266105) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine is Fc1ccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)cc1.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is DPJWSFOJMSMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O2/c19-16-10-18-17(23-12-24-18)9-13(16)11-21-5-7-22(8-6-21)15-3-1-14(20)2-4-15/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 393.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1266105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).