1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium

C18H20F4N2+2 — CID 6957083

IUPAC1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
SMILESFc1cccc(F)c1C[NH+]1CC[NH+](Cc2c(F)cccc2F)CC1
InChIInChI=1S/C18H18F4N2/c19-15-3-1-4-16(20)13(15)11-23-7-9-24(10-8-23)12-14-17(21)5-2-6-18(14)22/h1-6H,7-12H2/p+2
InChIKeyYMBDCUYYHLJLDT-UHFFFAOYSA-P
MW340.36 g/mol
LogP0.73
Rot. Bonds4

About 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium

1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 6957083) has the molecular formula C18H20F4N2+2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
PubChem CID6957083
Molecular FormulaC18H20F4N2+2
Molecular Weight340.36 g/mol
Exact Mass340.16
IUPAC Name1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
SMILESFc1cccc(F)c1C[NH+]1CC[NH+](Cc2c(F)cccc2F)CC1
InChIInChI=1S/C18H18F4N2/c19-15-3-1-4-16(20)13(15)11-23-7-9-24(10-8-23)12-14-17(21)5-2-6-18(14)22/h1-6H,7-12H2/p+2
InChIKeyYMBDCUYYHLJLDT-UHFFFAOYSA-P
XLogP0.73
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 941361
Benzathine
CID 8793
1,4-Dibenzylpiperazine
CID 200601
1-Benzylpiperazine
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Benzhydrylpiperazine
CID 70048
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
1-(3-Fluorobenzyl)piperazine
CID 903813
1-(4-Fluorobenzyl)piperazine
CID 796563
1-Methyl-3-phenylpiperazine
CID 2760009
1-[4-(Trifluoromethyl)benzyl]piperazine
CID 2782803
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
CID 2728761
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
CID 66029

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium (CID 6957083) is 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium is Fc1cccc(F)c1C[NH+]1CC[NH+](Cc2c(F)cccc2F)CC1.
What is the InChIKey of 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is YMBDCUYYHLJLDT-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H18F4N2/c19-15-3-1-4-16(20)13(15)11-23-7-9-24(10-8-23)12-14-17(21)5-2-6-18(14)22/h1-6H,7-12H2/p+2.
What are the key properties of 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium?
1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 340.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6957083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).