1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine

C31H33F2N — CID 175623536

About 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine

1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine (PubChem CID 175623536) has the molecular formula C31H33F2N and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine.

Molecular Properties

• Compound Name: 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine
• PubChem CID: 175623536
• Molecular Formula: C31H33F2N
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.26
• IUPAC Name: 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine
• SMILES: C=CC(C)(C)Cc1cccc(C2CCCN(C(=C)c3cccc(-c4ccc(F)c(F)c4)c3)C2)c1
• InChI: InChI=1S/C31H33F2N/c1-5-31(3,4)20-23-9-6-11-25(17-23)28-13-8-16-34(21-28)22(2)24-10-7-12-26(18-24)27-14-15-29(32)30(33)19-27/h5-7,9-12,14-15,17-19,28H,1-2,8,13,16,20-21H2,3-4H3
• InChIKey: LQNMMQFBTJBFCN-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine?

The IUPAC name of 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine (CID 175623536) is 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine.

What is the SMILES notation for 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine?

The canonical SMILES for 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine is C=CC(C)(C)Cc1cccc(C2CCCN(C(=C)c3cccc(-c4ccc(F)c(F)c4)c3)C2)c1.

What is the InChIKey of 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine?

The InChIKey is LQNMMQFBTJBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N/c1-5-31(3,4)20-23-9-6-11-25(17-23)28-13-8-16-34(21-28)22(2)24-10-7-12-26(18-24)27-14-15-29(32)30(33)19-27/h5-7,9-12,14-15,17-19,28H,1-2,8,13,16,20-21H2,3-4H3.

What are the key properties of 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine?

1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine has a molecular weight of 457.61 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(3,4-difluorophenyl)phenyl]ethenyl]-3-[3-(2,2-dimethylbut-3-enyl)phenyl]piperidine is sourced from PubChem (CID 175623536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).