1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride

C16H18Cl2F4N2S — CID 171279231

IUPAC1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cccc(C(F)(F)F)c1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C16H16F4N2S.2ClH/c17-12-4-1-3-11(16(18,19)20)14(12)15(13-5-2-10-23-13)22-8-6-21-7-9-22;;/h1-5,10,15,21H,6-9H2;2*1H/t15-;;/m0../s1
InChIKeyXXEBRFXTUFXLBT-CKUXDGONSA-N
MW417.30 g/mol
LogP4.74
Rot. Bonds3

About 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171279231) has the molecular formula C16H18Cl2F4N2S and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171279231
Molecular FormulaC16H18Cl2F4N2S
Molecular Weight417.30 g/mol
Exact Mass416.05
IUPAC Name1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cccc(C(F)(F)F)c1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C16H16F4N2S.2ClH/c17-12-4-1-3-11(16(18,19)20)14(12)15(13-5-2-10-23-13)22-8-6-21-7-9-22;;/h1-5,10,15,21H,6-9H2;2*1H/t15-;;/m0../s1
InChIKeyXXEBRFXTUFXLBT-CKUXDGONSA-N
XLogP4.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(S)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290300
1-[(R)-thiophen-2-yl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179538
1-[(S)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292676
1-[(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180467
1-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171179028
1-[(R)-(3-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171277701
1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291239
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165534
1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171279231) is 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cccc(C(F)(F)F)c1[C@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is XXEBRFXTUFXLBT-CKUXDGONSA-N. The full InChI is InChI=1S/C16H16F4N2S.2ClH/c17-12-4-1-3-11(16(18,19)20)14(12)15(13-5-2-10-23-13)22-8-6-21-7-9-22;;/h1-5,10,15,21H,6-9H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 417.30 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).