1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride

C16H17BrClF3N2S — CID 171179897

IUPAC1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(Br)c([C@H](c2cccs2)N2CCNCC2)c1
InChIInChI=1S/C16H16BrF3N2S.ClH/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22;/h1-4,9-10,15,21H,5-8H2;1H/t15-;/m1./s1
InChIKeyPOPJGAQUIIYVPB-XFULWGLBSA-N
MW441.74 g/mol
LogP4.95
Rot. Bonds3

About 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride

1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride (PubChem CID 171179897) has the molecular formula C16H17BrClF3N2S and a molecular weight of 441.74 g/mol. Its IUPAC name is 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
PubChem CID171179897
Molecular FormulaC16H17BrClF3N2S
Molecular Weight441.74 g/mol
Exact Mass439.99
IUPAC Name1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(Br)c([C@H](c2cccs2)N2CCNCC2)c1
InChIInChI=1S/C16H16BrF3N2S.ClH/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22;/h1-4,9-10,15,21H,5-8H2;1H/t15-;/m1./s1
InChIKeyPOPJGAQUIIYVPB-XFULWGLBSA-N
XLogP4.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.74
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride 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-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280132
1-[(S)-[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292780
1-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279064
1-[(S)-(2,5-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171296235
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(R)-(2-bromo-4-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171274866
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride (CID 171179897) is 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride is Cl.FC(F)(F)c1ccc(Br)c([C@H](c2cccs2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The InChIKey is POPJGAQUIIYVPB-XFULWGLBSA-N. The full InChI is InChI=1S/C16H16BrF3N2S.ClH/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22;/h1-4,9-10,15,21H,5-8H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride has a molecular weight of 441.74 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171179897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).