1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

C18H20BrFN2 — CID 1350421

IUPAC1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
SMILESFc1cccc(CN2CCN(Cc3ccccc3Br)CC2)c1
InChIInChI=1S/C18H20BrFN2/c19-18-7-2-1-5-16(18)14-22-10-8-21(9-11-22)13-15-4-3-6-17(20)12-15/h1-7,12H,8-11,13-14H2
InChIKeyMBLLTURNWVYFRY-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.91
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine (PubChem CID 1350421) has the molecular formula C18H20BrFN2 and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
PubChem CID1350421
Molecular FormulaC18H20BrFN2
Molecular Weight363.27 g/mol
Exact Mass362.08
IUPAC Name1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
SMILESFc1cccc(CN2CCN(Cc3ccccc3Br)CC2)c1
InChIInChI=1S/C18H20BrFN2/c19-18-7-2-1-5-16(18)14-22-10-8-21(9-11-22)13-15-4-3-6-17(20)12-15/h1-7,12H,8-11,13-14H2
InChIKeyMBLLTURNWVYFRY-UHFFFAOYSA-N
XLogP3.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine (CID 1350421) is 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine is Fc1cccc(CN2CCN(Cc3ccccc3Br)CC2)c1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The InChIKey is MBLLTURNWVYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2/c19-18-7-2-1-5-16(18)14-22-10-8-21(9-11-22)13-15-4-3-6-17(20)12-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine?
1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine has a molecular weight of 363.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 1350421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).