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

C17H18F3N2+ — CID 6939728

IUPAC1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C17H17F3N2/c18-14-6-5-13(16(20)11-14)12-21-7-9-22(10-8-21)17-4-2-1-3-15(17)19/h1-6,11H,7-10,12H2/p+1
InChIKeyFQWNVXTUUGCCAN-UHFFFAOYSA-O
MW307.34 g/mol
LogP2.01
Rot. Bonds3

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

1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium (PubChem CID 6939728) has the molecular formula C17H18F3N2+ and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
PubChem CID6939728
Molecular FormulaC17H18F3N2+
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C17H17F3N2/c18-14-6-5-13(16(20)11-14)12-21-7-9-22(10-8-21)17-4-2-1-3-15(17)19/h1-6,11H,7-10,12H2/p+1
InChIKeyFQWNVXTUUGCCAN-UHFFFAOYSA-O
XLogP2.01
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
CID 6942770
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium (CID 6939728) is 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium is Fc1ccc(C[NH+]2CCN(c3ccccc3F)CC2)c(F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The InChIKey is FQWNVXTUUGCCAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17F3N2/c18-14-6-5-13(16(20)11-14)12-21-7-9-22(10-8-21)17-4-2-1-3-15(17)19/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium has a molecular weight of 307.34 g/mol, XLogP of 2.01, 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-(2-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6939728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).