4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine

C28H24F3N — CID 22990695

About 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine

4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 22990695) has the molecular formula C28H24F3N and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

• Compound Name: 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
• PubChem CID: 22990695
• Molecular Formula: C28H24F3N
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.19
• IUPAC Name: 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
• SMILES: FC(F)(F)c1ccccc1CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
• InChI: InChI=1S/C28H24F3N/c29-28(30,31)26-12-6-3-9-23(26)19-32-17-15-22(16-18-32)27-24-10-4-1-7-20(24)13-14-21-8-2-5-11-25(21)27/h1-14H,15-19H2
• InChIKey: KYXAWMFNDMQEOV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?

The IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine (CID 22990695) is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine.

What is the SMILES notation for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?

The canonical SMILES for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine is FC(F)(F)c1ccccc1CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.

What is the InChIKey of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?

The InChIKey is KYXAWMFNDMQEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N/c29-28(30,31)26-12-6-3-9-23(26)19-32-17-15-22(16-18-32)27-24-10-4-1-7-20(24)13-14-21-8-2-5-11-25(21)27/h1-14H,15-19H2.

What are the key properties of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine?

4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 431.50 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 22990695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).