1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C14H16Cl3F7N2 — CID 171302888

About 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171302888) has the molecular formula C14H16Cl3F7N2 and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
• PubChem CID: 171302888
• Molecular Formula: C14H16Cl3F7N2
• Molecular Weight: 451.64 g/mol
• Exact Mass: 450.03
• IUPAC Name: 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
• SMILES: Cl.Cl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H](CC(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C14H14ClF7N2.2ClH/c15-9-2-1-8(14(20,21)22)11(12(9)16)10(7-13(17,18)19)24-5-3-23-4-6-24;;/h1-2,10,23H,3-7H2;2*1H/t10-;;/m0../s1
• InChIKey: CBTJFYJDLLEWQL-XRIOVQLTSA-N
• XLogP: 5.24
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?

The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171302888) is 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?

The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H](CC(F)(F)F)N1CCNCC1.

What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?

The InChIKey is CBTJFYJDLLEWQL-XRIOVQLTSA-N. The full InChI is InChI=1S/C14H14ClF7N2.2ClH/c15-9-2-1-8(14(20,21)22)11(12(9)16)10(7-13(17,18)19)24-5-3-23-4-6-24;;/h1-2,10,23H,3-7H2;2*1H/t10-;;/m0../s1.

What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride?

1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 451.64 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).