4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide

C11H14Br2ClN — CID 3019917

IUPAC4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide
SMILESClc1ccc(C2(Br)CC[NH2+]CC2)cc1.[Br-]
InChIInChI=1S/C11H13BrClN.BrH/c12-11(5-7-14-8-6-11)9-1-3-10(13)4-2-9;/h1-4,14H,5-8H2;1H
InChIKeyHOXJBAUKZCJINO-UHFFFAOYSA-N
MW355.50 g/mol
LogP-0.71
Rot. Bonds1

About 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide

4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide (PubChem CID 3019917) has the molecular formula C11H14Br2ClN and a molecular weight of 355.50 g/mol. Its IUPAC name is 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide.

Molecular Properties

Compound Name4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide
PubChem CID3019917
Molecular FormulaC11H14Br2ClN
Molecular Weight355.50 g/mol
Exact Mass352.92
IUPAC Name4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide
SMILESClc1ccc(C2(Br)CC[NH2+]CC2)cc1.[Br-]
InChIInChI=1S/C11H13BrClN.BrH/c12-11(5-7-14-8-6-11)9-1-3-10(13)4-2-9;/h1-4,14H,5-8H2;1H
InChIKeyHOXJBAUKZCJINO-UHFFFAOYSA-N
XLogP-0.71
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide?
The IUPAC name of 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide (CID 3019917) is 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide.
What is the SMILES notation for 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide?
The canonical SMILES for 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide is Clc1ccc(C2(Br)CC[NH2+]CC2)cc1.[Br-].
What is the InChIKey of 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide?
The InChIKey is HOXJBAUKZCJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN.BrH/c12-11(5-7-14-8-6-11)9-1-3-10(13)4-2-9;/h1-4,14H,5-8H2;1H.
What are the key properties of 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide?
4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide has a molecular weight of 355.50 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-(4-chlorophenyl)piperidin-1-ium bromide is sourced from PubChem (CID 3019917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).