1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium

C18H21F2N2+ — CID 6942770

IUPAC1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
SMILESCc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C18H20F2N2/c1-14-2-6-17(7-3-14)22-10-8-21(9-11-22)13-15-4-5-16(19)12-18(15)20/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyCDOJPKCCMUORJC-UHFFFAOYSA-O
MW303.38 g/mol
LogP2.18
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium

1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium (PubChem CID 6942770) has the molecular formula C18H21F2N2+ and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
PubChem CID6942770
Molecular FormulaC18H21F2N2+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
SMILESCc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C18H20F2N2/c1-14-2-6-17(7-3-14)22-10-8-21(9-11-22)13-15-4-5-16(19)12-18(15)20/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyCDOJPKCCMUORJC-UHFFFAOYSA-O
XLogP2.18
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-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-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 8590676
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
CID 6965904
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
CID 2213937
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium (CID 6942770) is 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium is Cc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium?
The InChIKey is CDOJPKCCMUORJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F2N2/c1-14-2-6-17(7-3-14)22-10-8-21(9-11-22)13-15-4-5-16(19)12-18(15)20/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium?
1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium has a molecular weight of 303.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium is sourced from PubChem (CID 6942770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).