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

C12H16BrCl2F3N2 — CID 171285064

IUPAC1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1ccccc1Br)N1CCNCC1
InChIInChI=1S/C12H14BrF3N2.2ClH/c13-10-4-2-1-3-9(10)11(12(14,15)16)18-7-5-17-6-8-18;;/h1-4,11,17H,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyDUCKIQAKXMKCFP-IDMXKUIJSA-N
MW396.08 g/mol
LogP3.80
Rot. Bonds2

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

1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171285064) has the molecular formula C12H16BrCl2F3N2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171285064
Molecular FormulaC12H16BrCl2F3N2
Molecular Weight396.08 g/mol
Exact Mass393.98
IUPAC Name1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1ccccc1Br)N1CCNCC1
InChIInChI=1S/C12H14BrF3N2.2ClH/c13-10-4-2-1-3-9(10)11(12(14,15)16)18-7-5-17-6-8-18;;/h1-4,11,17H,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyDUCKIQAKXMKCFP-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

Analyze 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171275417
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171289102
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
3-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178759
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171285064) is 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1ccccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is DUCKIQAKXMKCFP-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H14BrF3N2.2ClH/c13-10-4-2-1-3-9(10)11(12(14,15)16)18-7-5-17-6-8-18;;/h1-4,11,17H,5-8H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-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-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).