1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride

C₁₅H₂₃BrClFN₂ — CID 171163329

About 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171163329) has the molecular formula C₁₅H₂₃BrClFN₂ and a molecular weight of 365.72 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
• PubChem CID: 171163329
• Molecular Formula: C₁₅H₂₃BrClFN₂
• Molecular Weight: 365.72 g/mol
• Exact Mass: 364.07
• IUPAC Name: 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
• SMILES: CC(C)C[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1.Cl
• InChI: InChI=1S/C15H22BrFN2.ClH/c1-11(2)9-15(19-7-5-18-6-8-19)12-3-4-14(17)13(16)10-12;/h3-4,10-11,15,18H,5-9H2,1-2H3;1H/t15-;/m0./s1
• InChIKey: KZCBBHDZXNKVIR-RSAXXLAASA-N
• XLogP: 4.00
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?

The IUPAC name of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride (CID 171163329) is 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride.

What is the SMILES notation for 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?

The canonical SMILES for 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1.Cl.

What is the InChIKey of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?

The InChIKey is KZCBBHDZXNKVIR-RSAXXLAASA-N. The full InChI is InChI=1S/C15H22BrFN2.ClH/c1-11(2)9-15(19-7-5-18-6-8-19)12-3-4-14(17)13(16)10-12;/h3-4,10-11,15,18H,5-9H2,1-2H3;1H/t15-;/m0./s1.

What are the key properties of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride?

1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 365.72 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171163329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171163329 — identifiers, structure, computed properties (public domain)

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