1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

C16H16Cl2F4N2S — CID 171180369

IUPAC1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](c2ccc(Cl)s2)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF4N2S.ClH/c17-14-4-3-13(24-14)15(23-7-5-22-6-8-23)11-2-1-10(18)9-12(11)16(19,20)21;/h1-4,9,15,22H,5-8H2;1H/t15-;/m1./s1
InChIKeyOLXOANMFROZCOK-XFULWGLBSA-N
MW415.28 g/mol
LogP4.98
Rot. Bonds3

About 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171180369) has the molecular formula C16H16Cl2F4N2S and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
PubChem CID171180369
Molecular FormulaC16H16Cl2F4N2S
Molecular Weight415.28 g/mol
Exact Mass414.03
IUPAC Name1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](c2ccc(Cl)s2)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF4N2S.ClH/c17-14-4-3-13(24-14)15(23-7-5-22-6-8-23)11-2-1-10(18)9-12(11)16(19,20)21;/h1-4,9,15,22H,5-8H2;1H/t15-;/m1./s1
InChIKeyOLXOANMFROZCOK-XFULWGLBSA-N
XLogP4.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
CID 171180368
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171177362
1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175417
1-[(R)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171178804
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
CID 171178914
1-[(R)-(5-chlorothiophen-2-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180166
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320
1-[(S)-(2-bromo-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175701
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[(R)-(5-chlorothiophen-2-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171180017

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (CID 171180369) is 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is Cl.Fc1ccc([C@H](c2ccc(Cl)s2)N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is OLXOANMFROZCOK-XFULWGLBSA-N. The full InChI is InChI=1S/C16H15ClF4N2S.ClH/c17-14-4-3-13(24-14)15(23-7-5-22-6-8-23)11-2-1-10(18)9-12(11)16(19,20)21;/h1-4,9,15,22H,5-8H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 415.28 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-chlorothiophen-2-yl)-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171180369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).