1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine

C16H15BrClF3N2S — CID 171179892

IUPAC1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine
SMILESFC(F)(F)c1cc(Br)cc([C@H](c2ccc(Cl)s2)N2CCNCC2)c1
InChIInChI=1S/C16H15BrClF3N2S/c17-12-8-10(7-11(9-12)16(19,20)21)15(13-1-2-14(18)24-13)23-5-3-22-4-6-23/h1-2,7-9,15,22H,3-6H2/t15-/m1/s1
InChIKeyRDBUFDQTFGKYRT-OAHLLOKOSA-N
MW439.73 g/mol
LogP5.18
Rot. Bonds3

About 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine

1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine (PubChem CID 171179892) has the molecular formula C16H15BrClF3N2S and a molecular weight of 439.73 g/mol. Its IUPAC name is 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine
PubChem CID171179892
Molecular FormulaC16H15BrClF3N2S
Molecular Weight439.73 g/mol
Exact Mass437.98
IUPAC Name1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine
SMILESFC(F)(F)c1cc(Br)cc([C@H](c2ccc(Cl)s2)N2CCNCC2)c1
InChIInChI=1S/C16H15BrClF3N2S/c17-12-8-10(7-11(9-12)16(19,20)21)15(13-1-2-14(18)24-13)23-5-3-22-4-6-23/h1-2,7-9,15,22H,3-6H2/t15-/m1/s1
InChIKeyRDBUFDQTFGKYRT-OAHLLOKOSA-N
XLogP5.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302
1-[(R)-(5-chlorothiophen-2-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171180017
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171177362
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180368
1-[(S)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176975
1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171180369
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496
1-[(R)-(5-chlorothiophen-2-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180166

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine (CID 171179892) is 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine is FC(F)(F)c1cc(Br)cc([C@H](c2ccc(Cl)s2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine?
The InChIKey is RDBUFDQTFGKYRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15BrClF3N2S/c17-12-8-10(7-11(9-12)16(19,20)21)15(13-1-2-14(18)24-13)23-5-3-22-4-6-23/h1-2,7-9,15,22H,3-6H2/t15-/m1/s1.
What are the key properties of 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine?
1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine has a molecular weight of 439.73 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[3-bromo-5-(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 171179892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).