1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C12H16BrCl2F3N2 — CID 171285937

IUPAC1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H14BrF3N2.2ClH/c13-10-3-1-2-9(8-10)11(12(14,15)16)18-6-4-17-5-7-18;;/h1-3,8,11,17H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyJCNPWZIIGQISLX-IDMXKUIJSA-N
MW396.08 g/mol
LogP3.80
Rot. Bonds2

About 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171285937) has the molecular formula C12H16BrCl2F3N2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171285937
Molecular FormulaC12H16BrCl2F3N2
Molecular Weight396.08 g/mol
Exact Mass393.98
IUPAC Name1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H14BrF3N2.2ClH/c13-10-3-1-2-9(8-10)11(12(14,15)16)18-6-4-17-5-7-18;;/h1-3,8,11,17H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyJCNPWZIIGQISLX-IDMXKUIJSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273335
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
1-[(1S)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 171177599
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290841
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179093
1-[(1S)-1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171285526
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179212
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171285937) is 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1cccc(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is JCNPWZIIGQISLX-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H14BrF3N2.2ClH/c13-10-3-1-2-9(8-10)11(12(14,15)16)18-6-4-17-5-7-18;;/h1-3,8,11,17H,4-7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 396.08 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).