1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

C16H23Cl3F4N2 — CID 171305451

About 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305451) has the molecular formula C16H23Cl3F4N2 and a molecular weight of 425.73 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
• PubChem CID: 171305451
• Molecular Formula: C16H23Cl3F4N2
• Molecular Weight: 425.73 g/mol
• Exact Mass: 424.09
• IUPAC Name: 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
• SMILES: CCC(C)[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C16H21ClF4N2.2ClH/c1-3-10(2)15(23-6-4-22-5-7-23)12-8-11(16(19,20)21)9-13(17)14(12)18;;/h8-10,15,22H,3-7H2,1-2H3;2*1H/t10?,15-;;/m0../s1
• InChIKey: AIDUKSAGUOUDRH-KNLXBKFMSA-N
• XLogP: 5.33
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.73
LogP ≤ 5	5.33
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-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?

The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (CID 171305451) is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.

What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?

The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.Cl.Cl.

What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?

The InChIKey is AIDUKSAGUOUDRH-KNLXBKFMSA-N. The full InChI is InChI=1S/C16H21ClF4N2.2ClH/c1-3-10(2)15(23-6-4-22-5-7-23)12-8-11(16(19,20)21)9-13(17)14(12)18;;/h8-10,15,22H,3-7H2,1-2H3;2*1H/t10?,15-;;/m0../s1.

What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 425.73 g/mol, XLogP of 5.33, 4 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-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).