1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol

C22H26BrClF2N2O3 — CID 18884559

About 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol

1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 18884559) has the molecular formula C22H26BrClF2N2O3 and a molecular weight of 519.81 g/mol. Its IUPAC name is 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 18884559
• Molecular Formula: C22H26BrClF2N2O3
• Molecular Weight: 519.81 g/mol
• Exact Mass: 518.08
• IUPAC Name: 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
• SMILES: Cc1ccc(Cl)cc1N1CCN(CC(O)COCCOc2c(F)cc(Br)cc2F)CC1
• InChI: InChI=1S/C22H26BrClF2N2O3/c1-15-2-3-17(24)12-21(15)28-6-4-27(5-7-28)13-18(29)14-30-8-9-31-22-19(25)10-16(23)11-20(22)26/h2-3,10-12,18,29H,4-9,13-14H2,1H3
• InChIKey: GBQYBTONTSHZRU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.81
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol (CID 18884559) is 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol is Cc1ccc(Cl)cc1N1CCN(CC(O)COCCOc2c(F)cc(Br)cc2F)CC1.

What is the InChIKey of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol?

The InChIKey is GBQYBTONTSHZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClF2N2O3/c1-15-2-3-17(24)12-21(15)28-6-4-27(5-7-28)13-18(29)14-30-8-9-31-22-19(25)10-16(23)11-20(22)26/h2-3,10-12,18,29H,4-9,13-14H2,1H3.

What are the key properties of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol?

1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 519.81 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 18884559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).