1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium

C18H22BrFN2+2 — CID 6981564

IUPAC1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
SMILESFc1ccc(C[NH+]2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C18H20BrFN2/c19-17-5-1-15(2-6-17)13-21-9-11-22(12-10-21)14-16-3-7-18(20)8-4-16/h1-8H,9-14H2/p+2
InChIKeyYKYJHHPUFSZIJW-UHFFFAOYSA-P
MW365.29 g/mol
LogP1.07
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium

1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 6981564) has the molecular formula C18H22BrFN2+2 and a molecular weight of 365.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
PubChem CID6981564
Molecular FormulaC18H22BrFN2+2
Molecular Weight365.29 g/mol
Exact Mass364.09
IUPAC Name1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
SMILESFc1ccc(C[NH+]2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C18H20BrFN2/c19-17-5-1-15(2-6-17)13-21-9-11-22(12-10-21)14-16-3-7-18(20)8-4-16/h1-8H,9-14H2/p+2
InChIKeyYKYJHHPUFSZIJW-UHFFFAOYSA-P
XLogP1.07
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
1-[(4-fluorophenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4744293
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
CID 7170016
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium
CID 7120164
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
CID 2251504
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium (CID 6981564) is 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium is Fc1ccc(C[NH+]2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is YKYJHHPUFSZIJW-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20BrFN2/c19-17-5-1-15(2-6-17)13-21-9-11-22(12-10-21)14-16-3-7-18(20)8-4-16/h1-8H,9-14H2/p+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium?
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 365.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).