1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium

C20H26FN2O+ — CID 6944337

IUPAC1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)c(C)c1C
InChIInChI=1S/C20H25FN2O/c1-15-16(2)20(24-3)9-8-17(15)14-22-10-12-23(13-11-22)19-7-5-4-6-18(19)21/h4-9H,10-14H2,1-3H3/p+1
InChIKeyPJVOJTWCZZTGLG-UHFFFAOYSA-O
MW329.44 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium

1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium (PubChem CID 6944337) has the molecular formula C20H26FN2O+ and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
PubChem CID6944337
Molecular FormulaC20H26FN2O+
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)c(C)c1C
InChIInChI=1S/C20H25FN2O/c1-15-16(2)20(24-3)9-8-17(15)14-22-10-12-23(13-11-22)19-7-5-4-6-18(19)21/h4-9H,10-14H2,1-3H3/p+1
InChIKeyPJVOJTWCZZTGLG-UHFFFAOYSA-O
XLogP2.36
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-(2-fluorophenyl)-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-4-ium
CID 7441126
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium (CID 6944337) is 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium is COc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)c(C)c1C.
What is the InChIKey of 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium?
The InChIKey is PJVOJTWCZZTGLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25FN2O/c1-15-16(2)20(24-3)9-8-17(15)14-22-10-12-23(13-11-22)19-7-5-4-6-18(19)21/h4-9H,10-14H2,1-3H3/p+1.
What are the key properties of 1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium?
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium has a molecular weight of 329.44 g/mol, XLogP of 2.36, 4 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-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6944337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).