2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C18H17Br2F3N2O2 — CID 171272161

About 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171272161) has the molecular formula C18H17Br2F3N2O2 and a molecular weight of 510.15 g/mol. Its IUPAC name is 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
• PubChem CID: 171272161
• Molecular Formula: C18H17Br2F3N2O2
• Molecular Weight: 510.15 g/mol
• Exact Mass: 507.96
• IUPAC Name: 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
• SMILES: Oc1c(Br)cc(Br)cc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
• InChI: InChI=1S/C18H17Br2F3N2O2/c19-12-9-14(17(26)15(20)10-12)16(25-7-5-24-6-8-25)11-1-3-13(4-2-11)27-18(21,22)23/h1-4,9-10,16,24,26H,5-8H2/t16-/m0/s1
• InChIKey: ACRLDWWISWCANS-INIZCTEOSA-N
• XLogP: 4.81
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.15
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?

The IUPAC name of 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171272161) is 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

What is the SMILES notation for 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?

The canonical SMILES for 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is Oc1c(Br)cc(Br)cc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.

What is the InChIKey of 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?

The InChIKey is ACRLDWWISWCANS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17Br2F3N2O2/c19-12-9-14(17(26)15(20)10-12)16(25-7-5-24-6-8-25)11-1-3-13(4-2-11)27-18(21,22)23/h1-4,9-10,16,24,26H,5-8H2/t16-/m0/s1.

What are the key properties of 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?

2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 510.15 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171272161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).