1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H19BrCl2F4N2O — CID 171275874

About 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171275874) has the molecular formula C18H19BrCl2F4N2O and a molecular weight of 506.17 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
• PubChem CID: 171275874
• Molecular Formula: C18H19BrCl2F4N2O
• Molecular Weight: 506.17 g/mol
• Exact Mass: 504.00
• IUPAC Name: 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
• SMILES: Cl.Cl.Fc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
• InChI: InChI=1S/C18H17BrF4N2O.2ClH/c19-16-6-3-13(20)11-15(16)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23;;/h1-6,11,17,24H,7-10H2;2*1H/t17-;;/m0../s1
• InChIKey: BYGOUPMWNMHFDF-RMRYJAPISA-N
• XLogP: 5.32
• 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	506.17
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

The IUPAC name of 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171275874) is 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

The canonical SMILES for 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Br)c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1.

What is the InChIKey of 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

The InChIKey is BYGOUPMWNMHFDF-RMRYJAPISA-N. The full InChI is InChI=1S/C18H17BrF4N2O.2ClH/c19-16-6-3-13(20)11-15(16)17(25-9-7-24-8-10-25)12-1-4-14(5-2-12)26-18(21,22)23;;/h1-6,11,17,24H,7-10H2;2*1H/t17-;;/m0../s1.

What are the key properties of 1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?

1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 506.17 g/mol, XLogP of 5.32, 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-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).