1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride

C16H18Cl2F4N2S — CID 171280132

IUPAC1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(F)(F)F)cc1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C16H16F4N2S.2ClH/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22;;/h1-4,9-10,15,21H,5-8H2;2*1H/t15-;;/m1../s1
InChIKeyPVEVNNVGTUDLDT-QCUBGVIVSA-N
MW417.30 g/mol
LogP4.74
Rot. Bonds3

About 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171280132) has the molecular formula C16H18Cl2F4N2S and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171280132
Molecular FormulaC16H18Cl2F4N2S
Molecular Weight417.30 g/mol
Exact Mass416.05
IUPAC Name1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(F)(F)F)cc1[C@H](c1cccs1)N1CCNCC1
InChIInChI=1S/C16H16F4N2S.2ClH/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22;;/h1-4,9-10,15,21H,5-8H2;2*1H/t15-;;/m1../s1
InChIKeyPVEVNNVGTUDLDT-QCUBGVIVSA-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-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279064
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-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171178136
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(S)-(2-fluoro-5-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171175862
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171178153
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
1-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171179028

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171280132) is 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(C(F)(F)F)cc1[C@H](c1cccs1)N1CCNCC1.
What is the InChIKey of 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is PVEVNNVGTUDLDT-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H16F4N2S.2ClH/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22;;/h1-4,9-10,15,21H,5-8H2;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(R)-[2-fluoro-5-(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-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).