1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium

C17H18BrClFN2+ — CID 6962001

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium
SMILESFc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1Br
InChIInChI=1S/C17H17BrClFN2/c18-14-11-13(5-6-16(14)20)12-21-7-9-22(10-8-21)17-4-2-1-3-15(17)19/h1-6,11H,7-10,12H2/p+1
InChIKeyKOYPFSATCCFZTI-UHFFFAOYSA-O
MW384.70 g/mol
LogP3.15
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium

1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium (PubChem CID 6962001) has the molecular formula C17H18BrClFN2+ and a molecular weight of 384.70 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium
PubChem CID6962001
Molecular FormulaC17H18BrClFN2+
Molecular Weight384.70 g/mol
Exact Mass383.03
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium
SMILESFc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1Br
InChIInChI=1S/C17H17BrClFN2/c18-14-11-13(5-6-16(14)20)12-21-7-9-22(10-8-21)17-4-2-1-3-15(17)19/h1-6,11H,7-10,12H2/p+1
InChIKeyKOYPFSATCCFZTI-UHFFFAOYSA-O
XLogP3.15
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium (CID 6962001) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium is Fc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium?
The InChIKey is KOYPFSATCCFZTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrClFN2/c18-14-11-13(5-6-16(14)20)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-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium?
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium has a molecular weight of 384.70 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-chlorophenyl)piperazin-1-ium is sourced from PubChem (CID 6962001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).