1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine

C17H16F6N2S — CID 171174966

IUPAC1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
SMILESFC(F)(F)c1cc([C@@H](c2cccs2)N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F6N2S/c18-16(19,20)12-8-11(9-13(10-12)17(21,22)23)15(14-2-1-7-26-14)25-5-3-24-4-6-25/h1-2,7-10,15,24H,3-6H2/t15-/m0/s1
InChIKeyRWLKBEVNWORRML-HNNXBMFYSA-N
MW394.38 g/mol
LogP4.78
Rot. Bonds3

About 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine

1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine (PubChem CID 171174966) has the molecular formula C17H16F6N2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
PubChem CID171174966
Molecular FormulaC17H16F6N2S
Molecular Weight394.38 g/mol
Exact Mass394.09
IUPAC Name1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
SMILESFC(F)(F)c1cc([C@@H](c2cccs2)N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F6N2S/c18-16(19,20)12-8-11(9-13(10-12)17(21,22)23)15(14-2-1-7-26-14)25-5-3-24-4-6-25/h1-2,7-10,15,24H,3-6H2/t15-/m0/s1
InChIKeyRWLKBEVNWORRML-HNNXBMFYSA-N
XLogP4.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171179028
1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
1-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279064
1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280132
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171179897
1-[(S)-[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292780
1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302
1-[(S)-(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 92754518
1-[(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3614145

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine (CID 171174966) is 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine is FC(F)(F)c1cc([C@@H](c2cccs2)N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine?
The InChIKey is RWLKBEVNWORRML-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16F6N2S/c18-16(19,20)12-8-11(9-13(10-12)17(21,22)23)15(14-2-1-7-26-14)25-5-3-24-4-6-25/h1-2,7-10,15,24H,3-6H2/t15-/m0/s1.
What are the key properties of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine?
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine has a molecular weight of 394.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 171174966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).