1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine

C16H16ClF3N2S — CID 171177949

IUPAC1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
SMILESFC(F)(F)c1cc(Cl)cc([C@@H](c2ccsc2)N2CCNCC2)c1
InChIInChI=1S/C16H16ClF3N2S/c17-14-8-12(7-13(9-14)16(18,19)20)15(11-1-6-23-10-11)22-4-2-21-3-5-22/h1,6-10,15,21H,2-5H2/t15-/m1/s1
InChIKeyMJGPZGWTNWRHFP-OAHLLOKOSA-N
MW360.83 g/mol
LogP4.41
Rot. Bonds3

About 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine

1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine (PubChem CID 171177949) has the molecular formula C16H16ClF3N2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
PubChem CID171177949
Molecular FormulaC16H16ClF3N2S
Molecular Weight360.83 g/mol
Exact Mass360.07
IUPAC Name1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
SMILESFC(F)(F)c1cc(Cl)cc([C@@H](c2ccsc2)N2CCNCC2)c1
InChIInChI=1S/C16H16ClF3N2S/c17-14-8-12(7-13(9-14)16(18,19)20)15(11-1-6-23-10-11)22-4-2-21-3-5-22/h1,6-10,15,21H,2-5H2/t15-/m1/s1
InChIKeyMJGPZGWTNWRHFP-OAHLLOKOSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883
1-[(R)-(5-chlorothiophen-2-yl)-[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181302
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 4013561
1-[(S)-(4-chloro-2,6-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171177467
1-[(R)-(3,5-difluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171179419
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 171180508
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167520
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182810
1-[(S)-thiophen-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171176572
(R)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine
CID 171234952
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(S)-thiophen-3-yl-[3-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171177341

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine?
The IUPAC name of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine (CID 171177949) is 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine?
The canonical SMILES for 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine is FC(F)(F)c1cc(Cl)cc([C@@H](c2ccsc2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine?
The InChIKey is MJGPZGWTNWRHFP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16ClF3N2S/c17-14-8-12(7-13(9-14)16(18,19)20)15(11-1-6-23-10-11)22-4-2-21-3-5-22/h1,6-10,15,21H,2-5H2/t15-/m1/s1.
What are the key properties of 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine?
1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine has a molecular weight of 360.83 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine is sourced from PubChem (CID 171177949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).