1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine

C32H35F2N — CID 123261242

About 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine

1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine (PubChem CID 123261242) has the molecular formula C32H35F2N and a molecular weight of 471.64 g/mol. Its IUPAC name is 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine.

Molecular Properties

• Compound Name: 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine
• PubChem CID: 123261242
• Molecular Formula: C32H35F2N
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.27
• IUPAC Name: 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine
• SMILES: CCC(/N=C(\C)c1ccc2c(c1)C(C)=C(C)CC(Cc1ccc(F)cc1F)C2C)c1ccccc1
• InChI: InChI=1S/C32H35F2N/c1-6-32(24-10-8-7-9-11-24)35-23(5)25-13-15-29-22(4)27(16-20(2)21(3)30(29)18-25)17-26-12-14-28(33)19-31(26)34/h7-15,18-19,22,27,32H,6,16-17H2,1-5H3/b35-23+
• InChIKey: UKXFBHDIMKXFKA-QCFMCPCVSA-N
• XLogP: 9.08
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine?

The IUPAC name of 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine (CID 123261242) is 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine.

What is the SMILES notation for 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine?

The canonical SMILES for 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine is CCC(/N=C(\C)c1ccc2c(c1)C(C)=C(C)CC(Cc1ccc(F)cc1F)C2C)c1ccccc1.

What is the InChIKey of 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine?

The InChIKey is UKXFBHDIMKXFKA-QCFMCPCVSA-N. The full InChI is InChI=1S/C32H35F2N/c1-6-32(24-10-8-7-9-11-24)35-23(5)25-13-15-29-22(4)27(16-20(2)21(3)30(29)18-25)17-26-12-14-28(33)19-31(26)34/h7-15,18-19,22,27,32H,6,16-17H2,1-5H3/b35-23+.

What are the key properties of 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine?

1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine has a molecular weight of 471.64 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine is sourced from PubChem (CID 123261242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).