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

C18H19F4N2+ — CID 6939110

IUPAC1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
SMILESFc1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F4N2/c19-16-4-6-17(7-5-16)24-10-8-23(9-11-24)13-14-2-1-3-15(12-14)18(20,21)22/h1-7,12H,8-11,13H2/p+1
InChIKeyJDOHALNZXSRDPZ-UHFFFAOYSA-O
MW339.36 g/mol
LogP2.75
Rot. Bonds3

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

1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium (PubChem CID 6939110) has the molecular formula C18H19F4N2+ and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
PubChem CID6939110
Molecular FormulaC18H19F4N2+
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
SMILESFc1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F4N2/c19-16-4-6-17(7-5-16)24-10-8-23(9-11-24)13-14-2-1-3-15(12-14)18(20,21)22/h1-7,12H,8-11,13H2/p+1
InChIKeyJDOHALNZXSRDPZ-UHFFFAOYSA-O
XLogP2.75
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
CID 7065674
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
CID 9161564
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 7022975
1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The IUPAC name of 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium (CID 6939110) is 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium is Fc1ccc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The InChIKey is JDOHALNZXSRDPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F4N2/c19-16-4-6-17(7-5-16)24-10-8-23(9-11-24)13-14-2-1-3-15(12-14)18(20,21)22/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium has a molecular weight of 339.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium is sourced from PubChem (CID 6939110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).