1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine

C23H25F3N2O2 — CID 23284857

About 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine

1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine (PubChem CID 23284857) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine.

Molecular Properties

• Compound Name: 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine
• PubChem CID: 23284857
• Molecular Formula: C23H25F3N2O2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.19
• IUPAC Name: 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine
• SMILES: FC(F)(F)c1ccc2c(c1)OC(CN1CCC(C/N=C/c3ccccc3)CC1)CO2
• InChI: InChI=1S/C23H25F3N2O2/c24-23(25,26)19-6-7-21-22(12-19)30-20(16-29-21)15-28-10-8-18(9-11-28)14-27-13-17-4-2-1-3-5-17/h1-7,12-13,18,20H,8-11,14-16H2/b27-13+
• InChIKey: KWHGSAKSGCZQHW-UVHMKAGCSA-N
• XLogP: 4.68
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine?

The IUPAC name of 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine (CID 23284857) is 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine.

What is the SMILES notation for 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine?

The canonical SMILES for 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine is FC(F)(F)c1ccc2c(c1)OC(CN1CCC(C/N=C/c3ccccc3)CC1)CO2.

What is the InChIKey of 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine?

The InChIKey is KWHGSAKSGCZQHW-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c24-23(25,26)19-6-7-21-22(12-19)30-20(16-29-21)15-28-10-8-18(9-11-28)14-27-13-17-4-2-1-3-5-17/h1-7,12-13,18,20H,8-11,14-16H2/b27-13+.

What are the key properties of 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine?

1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine has a molecular weight of 418.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine is sourced from PubChem (CID 23284857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).