1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium

C21H28FN2+ — CID 91803071

IUPAC1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium
SMILESCC1=C([N+]2(C)CCN(C)CC2)C=CC(c2ccccc2F)=CCC1
InChIInChI=1S/C21H28FN2/c1-17-7-6-8-18(19-9-4-5-10-20(19)22)11-12-21(17)24(3)15-13-23(2)14-16-24/h4-5,8-12H,6-7,13-16H2,1-3H3/q+1
InChIKeyZHWPEXQYVYTHGD-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.23
Rot. Bonds2

About 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium

1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium (PubChem CID 91803071) has the molecular formula C21H28FN2+ and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium
PubChem CID91803071
Molecular FormulaC21H28FN2+
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium
SMILESCC1=C([N+]2(C)CCN(C)CC2)C=CC(c2ccccc2F)=CCC1
InChIInChI=1S/C21H28FN2/c1-17-7-6-8-18(19-9-4-5-10-20(19)22)11-12-21(17)24(3)15-13-23(2)14-16-24/h4-5,8-12H,6-7,13-16H2,1-3H3/q+1
InChIKeyZHWPEXQYVYTHGD-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-4-(2-methyl-3-phenyl-2-propen-1-yl)piperazine
CID 2058153
1-Ethyl-4-(2-methyl-3-phenyl-2-propen-1-yl)piperazine
CID 783155
1-Ethyl-4-(4-phenylbutan-2-yl)piperazine
CID 2846301
1-Methyl-4-(4-phenyl-butyl)-piperazine
CID 12730763
1-Methyl-4-(4-phenyl-but-3-enyl)-piperazine
CID 12730765
1-Methyl-4-((Z)-4-phenyl-but-3-enyl)-piperazine
CID 12730766
Diethyl-[(S)-2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-amine
CID 44404549
Diethyl-[(R)-2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-amine
CID 44404550
Diethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-amine
CID 44404571
[2-(2,6-Difluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-diethyl-amine
CID 44404575
[2-(2,4-Difluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-diethyl-amine
CID 44404576
1-(2-Fluorobenzyl)-4-(propan-2-yl)piperazine
CID 882893

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium (CID 91803071) is 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium is CC1=C([N+]2(C)CCN(C)CC2)C=CC(c2ccccc2F)=CCC1.
What is the InChIKey of 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium?
The InChIKey is ZHWPEXQYVYTHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN2/c1-17-7-6-8-18(19-9-4-5-10-20(19)22)11-12-21(17)24(3)15-13-23(2)14-16-24/h4-5,8-12H,6-7,13-16H2,1-3H3/q+1.
What are the key properties of 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium?
1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium has a molecular weight of 327.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluorophenyl)-2-methylcycloocta-1,5,7-trien-1-yl]-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 91803071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).