1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium

C20H27FN2+2 — CID 7027955

IUPAC1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCCc1ccc(C[NH+]2CC[NH+](Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H25FN2/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19/h3-9,14H,2,10-13,15-16H2,1H3/p+2
InChIKeyMOPWHVWGYGEVEB-UHFFFAOYSA-P
MW314.45 g/mol
LogP0.87
Rot. Bonds5

About 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium

1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 7027955) has the molecular formula C20H27FN2+2 and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
PubChem CID7027955
Molecular FormulaC20H27FN2+2
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Name1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCCc1ccc(C[NH+]2CC[NH+](Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H25FN2/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19/h3-9,14H,2,10-13,15-16H2,1H3/p+2
InChIKeyMOPWHVWGYGEVEB-UHFFFAOYSA-P
XLogP0.87
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 5064867
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
1-[(3-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium
CID 7473375
1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
CID 4741555
1-[(4-fluorophenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4744293
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6988385
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine-1,4-diium
CID 7120164
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium (CID 7027955) is 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium is CCc1ccc(C[NH+]2CC[NH+](Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is MOPWHVWGYGEVEB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25FN2/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19/h3-9,14H,2,10-13,15-16H2,1H3/p+2.
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium?
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 314.45 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7027955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).