1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium

C23H32FN2O+ — CID 7441107

IUPAC1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium
SMILESCCCCCCOc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H31FN2O/c1-2-3-4-7-18-27-21-12-10-20(11-13-21)19-25-14-16-26(17-15-25)23-9-6-5-8-22(23)24/h5-6,8-13H,2-4,7,14-19H2,1H3/p+1
InChIKeyAQHYVEYJYJTNEZ-UHFFFAOYSA-O
MW371.52 g/mol
LogP3.69
Rot. Bonds9

About 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium

1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium (PubChem CID 7441107) has the molecular formula C23H32FN2O+ and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium
PubChem CID7441107
Molecular FormulaC23H32FN2O+
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium
SMILESCCCCCCOc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H31FN2O/c1-2-3-4-7-18-27-21-12-10-20(11-13-21)19-25-14-16-26(17-15-25)23-9-6-5-8-22(23)24/h5-6,8-13H,2-4,7,14-19H2,1H3/p+1
InChIKeyAQHYVEYJYJTNEZ-UHFFFAOYSA-O
XLogP3.69
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
4-butoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42267156
(2R)-1-(3-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 8890798
1-(2-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 45006688
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 1039014
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
(2R,3S)-2-(4-butoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylbutan-2-ol
CID 94826410
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium (CID 7441107) is 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium is CCCCCCOc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is AQHYVEYJYJTNEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31FN2O/c1-2-3-4-7-18-27-21-12-10-20(11-13-21)19-25-14-16-26(17-15-25)23-9-6-5-8-22(23)24/h5-6,8-13H,2-4,7,14-19H2,1H3/p+1.
What are the key properties of 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium?
1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 371.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 7441107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).