4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride

C₃₅H₃₇Br₂Cl₃N₂ — CID 157460819

About 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride

4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride (PubChem CID 157460819) has the molecular formula C₃₅H₃₇Br₂Cl₃N₂ and a molecular weight of 751.86 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride
• PubChem CID: 157460819
• Molecular Formula: C₃₅H₃₇Br₂Cl₃N₂
• Molecular Weight: 751.86 g/mol
• Exact Mass: 748.04
• IUPAC Name: 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride
• SMILES: CN1CCC(c2ccc(Cl)cc2)(c2ccc(Br)cc2)CC1.Cl.Clc1ccc(C2(c3ccc(Br)cc3)CCNCC2)cc1
• InChI: InChI=1S/C18H19BrClN.C17H17BrClN.ClH/c1-21-12-10-18(11-13-21,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15;18-15-5-1-13(2-6-15)17(9-11-20-12-10-17)14-3-7-16(19)8-4-14;/h2-9H,10-13H2,1H3;1-8,20H,9-12H2;1H
• InChIKey: VRQXKNYAAUBWSO-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.86
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride?

The IUPAC name of 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride (CID 157460819) is 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride.

What is the SMILES notation for 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride?

The canonical SMILES for 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride is CN1CCC(c2ccc(Cl)cc2)(c2ccc(Br)cc2)CC1.Cl.Clc1ccc(C2(c3ccc(Br)cc3)CCNCC2)cc1.

What is the InChIKey of 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride?

The InChIKey is VRQXKNYAAUBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN.C17H17BrClN.ClH/c1-21-12-10-18(11-13-21,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15;18-15-5-1-13(2-6-15)17(9-11-20-12-10-17)14-3-7-16(19)8-4-14;/h2-9H,10-13H2,1H3;1-8,20H,9-12H2;1H.

What are the key properties of 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride?

4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride has a molecular weight of 751.86 g/mol, XLogP of 10.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-4-(4-chlorophenyl)-1-methylpiperidine;4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine;hydrochloride is sourced from PubChem (CID 157460819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157460819 — identifiers, structure, computed properties (public domain)

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