3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

C19H22BrCl2F3N2O3 — CID 171298662

About 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171298662) has the molecular formula C19H22BrCl2F3N2O3 and a molecular weight of 534.20 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

• Compound Name: 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• PubChem CID: 171298662
• Molecular Formula: C19H22BrCl2F3N2O3
• Molecular Weight: 534.20 g/mol
• Exact Mass: 532.01
• IUPAC Name: 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
• SMILES: COc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.Cl.Cl
• InChI: InChI=1S/C19H20BrF3N2O3.2ClH/c1-27-15-7-6-14(20)16(18(15)26)17(25-10-8-24-9-11-25)12-2-4-13(5-3-12)28-19(21,22)23;;/h2-7,17,24,26H,8-11H2,1H3;2*1H/t17-;;/m0../s1
• InChIKey: NOQNOIXXMIZMPU-RMRYJAPISA-N
• XLogP: 4.90
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.20
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The IUPAC name of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171298662) is 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

What is the SMILES notation for 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The canonical SMILES for 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is COc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.Cl.Cl.

What is the InChIKey of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

The InChIKey is NOQNOIXXMIZMPU-RMRYJAPISA-N. The full InChI is InChI=1S/C19H20BrF3N2O3.2ClH/c1-27-15-7-6-14(20)16(18(15)26)17(25-10-8-24-9-11-25)12-2-4-13(5-3-12)28-19(21,22)23;;/h2-7,17,24,26H,8-11H2,1H3;2*1H/t17-;;/m0../s1.

What are the key properties of 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?

3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 534.20 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171298662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).