1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

C18H19BrF3N2+ — CID 6983028

IUPAC1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+](Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H18BrF3N2/c19-16-6-4-14(5-7-16)13-23-8-10-24(11-9-23)17-3-1-2-15(12-17)18(20,21)22/h1-7,12H,8-11,13H2/p+1
InChIKeyMWKIJVNPSWEFCJ-UHFFFAOYSA-O
MW400.26 g/mol
LogP3.37
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 6983028) has the molecular formula C18H19BrF3N2+ and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID6983028
Molecular FormulaC18H19BrF3N2+
Molecular Weight400.26 g/mol
Exact Mass399.07
IUPAC Name1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+](Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H18BrF3N2/c19-16-6-4-14(5-7-16)13-23-8-10-24(11-9-23)17-3-1-2-15(12-17)18(20,21)22/h1-7,12H,8-11,13H2/p+1
InChIKeyMWKIJVNPSWEFCJ-UHFFFAOYSA-O
XLogP3.37
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904585
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 6983028) is 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is FC(F)(F)c1cccc(N2CC[NH+](Cc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is MWKIJVNPSWEFCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrF3N2/c19-16-6-4-14(5-7-16)13-23-8-10-24(11-9-23)17-3-1-2-15(12-17)18(20,21)22/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 400.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 6983028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).