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

C18H22FN2O+ — CID 6939415

IUPAC1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H21FN2O/c1-22-18-4-2-3-15(13-18)14-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyAQBOICQBLRHHOK-UHFFFAOYSA-O
MW301.39 g/mol
LogP1.74
Rot. Bonds4

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

1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (PubChem CID 6939415) has the molecular formula C18H22FN2O+ and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
PubChem CID6939415
Molecular FormulaC18H22FN2O+
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H21FN2O/c1-22-18-4-2-3-15(13-18)14-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyAQBOICQBLRHHOK-UHFFFAOYSA-O
XLogP1.74
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
CID 9161564
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2,6-di(propan-2-yl)phenol
CID 7081647
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948640

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (CID 6939415) is 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is COc1cccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is AQBOICQBLRHHOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2O/c1-22-18-4-2-3-15(13-18)14-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 301.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6939415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).