1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride

C17H17Cl2F7N2S — CID 171284051

About 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171284051) has the molecular formula C17H17Cl2F7N2S and a molecular weight of 485.30 g/mol. Its IUPAC name is 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
• PubChem CID: 171284051
• Molecular Formula: C17H17Cl2F7N2S
• Molecular Weight: 485.30 g/mol
• Exact Mass: 484.04
• IUPAC Name: 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
• SMILES: Cl.Cl.Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](c1cccs1)N1CCNCC1
• InChI: InChI=1S/C17H15F7N2S.2ClH/c18-12-9-10(16(19,20)21)8-11(17(22,23)24)14(12)15(13-2-1-7-27-13)26-5-3-25-4-6-26;;/h1-2,7-9,15,25H,3-6H2;2*1H/t15-;;/m0../s1
• InChIKey: BVSVVBDGZWMFHJ-CKUXDGONSA-N
• XLogP: 5.76
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.30
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?

The IUPAC name of 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171284051) is 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?

The canonical SMILES for 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](c1cccs1)N1CCNCC1.

What is the InChIKey of 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?

The InChIKey is BVSVVBDGZWMFHJ-CKUXDGONSA-N. The full InChI is InChI=1S/C17H15F7N2S.2ClH/c18-12-9-10(16(19,20)21)8-11(17(22,23)24)14(12)15(13-2-1-7-27-13)26-5-3-25-4-6-26;;/h1-2,7-9,15,25H,3-6H2;2*1H/t15-;;/m0../s1.

What are the key properties of 1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride?

1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 485.30 g/mol, XLogP of 5.76, 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-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).