1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride

C16H17Cl2F3N2S — CID 171180467

IUPAC1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cccc([C@H](c2cccs2)N2CCNCC2)c1Cl
InChIInChI=1S/C16H16ClF3N2S.ClH/c17-14-11(3-1-4-12(14)16(18,19)20)15(13-5-2-10-23-13)22-8-6-21-7-9-22;/h1-5,10,15,21H,6-9H2;1H/t15-;/m1./s1
InChIKeyNZNSYRLTLUTBCB-XFULWGLBSA-N
MW397.29 g/mol
LogP4.84
Rot. Bonds3

About 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride

1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride (PubChem CID 171180467) has the molecular formula C16H17Cl2F3N2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
PubChem CID171180467
Molecular FormulaC16H17Cl2F3N2S
Molecular Weight397.29 g/mol
Exact Mass396.04
IUPAC Name1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cccc([C@H](c2cccs2)N2CCNCC2)c1Cl
InChIInChI=1S/C16H16ClF3N2S.ClH/c17-14-11(3-1-4-12(14)16(18,19)20)15(13-5-2-10-23-13)22-8-6-21-7-9-22;/h1-5,10,15,21H,6-9H2;1H/t15-;/m1./s1
InChIKeyNZNSYRLTLUTBCB-XFULWGLBSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292676
1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279231
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171280041
1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3844646
1-[(S)-[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292780
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(2,3-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4305876
1-[(R)-thiophen-2-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280475
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302895
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171166366

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride (CID 171180467) is 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride is Cl.FC(F)(F)c1cccc([C@H](c2cccs2)N2CCNCC2)c1Cl.
What is the InChIKey of 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The InChIKey is NZNSYRLTLUTBCB-XFULWGLBSA-N. The full InChI is InChI=1S/C16H16ClF3N2S.ClH/c17-14-11(3-1-4-12(14)16(18,19)20)15(13-5-2-10-23-13)22-8-6-21-7-9-22;/h1-5,10,15,21H,6-9H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride has a molecular weight of 397.29 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171180467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).