1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C19H22BrCl2F3N2O — CID 171275499

About 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171275499) has the molecular formula C19H22BrCl2F3N2O and a molecular weight of 502.20 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
• PubChem CID: 171275499
• Molecular Formula: C19H22BrCl2F3N2O
• Molecular Weight: 502.20 g/mol
• Exact Mass: 500.02
• IUPAC Name: 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
• SMILES: Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(Br)c1.Cl.Cl
• InChI: InChI=1S/C19H20BrF3N2O.2ClH/c1-13-2-7-16(17(20)12-13)18(25-10-8-24-9-11-25)14-3-5-15(6-4-14)26-19(21,22)23;;/h2-7,12,18,24H,8-11H2,1H3;2*1H/t18-;;/m0../s1
• InChIKey: PXZVBYFZXKHQKK-NTEVMMBTSA-N
• XLogP: 5.49
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.20
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

The IUPAC name of 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171275499) is 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

The canonical SMILES for 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(Br)c1.Cl.Cl.

What is the InChIKey of 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

The InChIKey is PXZVBYFZXKHQKK-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H20BrF3N2O.2ClH/c1-13-2-7-16(17(20)12-13)18(25-10-8-24-9-11-25)14-3-5-15(6-4-14)26-19(21,22)23;;/h2-7,12,18,24H,8-11H2,1H3;2*1H/t18-;;/m0../s1.

What are the key properties of 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 502.20 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).