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

C17H19ClFN2+ — CID 6939553

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-15-3-1-2-14(12-15)13-20-8-10-21(11-9-20)17-6-4-16(19)5-7-17/h1-7,12H,8-11,13H2/p+1
InChIKeyVNBIZUOBPVROFD-UHFFFAOYSA-O
MW305.80 g/mol
LogP2.38
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (PubChem CID 6939553) has the molecular formula C17H19ClFN2+ and a molecular weight of 305.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
PubChem CID6939553
Molecular FormulaC17H19ClFN2+
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESFc1ccc(N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-15-3-1-2-14(12-15)13-20-8-10-21(11-9-20)17-6-4-16(19)5-7-17/h1-7,12H,8-11,13H2/p+1
InChIKeyVNBIZUOBPVROFD-UHFFFAOYSA-O
XLogP2.38
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 9028352
4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
CID 9161564
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612957
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (CID 6939553) is 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is Fc1ccc(N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The InChIKey is VNBIZUOBPVROFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClFN2/c18-15-3-1-2-14(12-15)13-20-8-10-21(11-9-20)17-6-4-16(19)5-7-17/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium has a molecular weight of 305.80 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6939553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).