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

C33H37F2N — CID 123585557

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

1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)propan-1-imine (PubChem CID 123585557) has the molecular formula C33H37F2N and a molecular weight of 485.66 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)propan-1-imine.

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)propan-1-imine
• PubChem CID: 123585557
• Molecular Formula: C33H37F2N
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.29
• IUPAC Name: 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)propan-1-imine
• SMILES: CC/C(=N\C(CC)c1ccccc1)c1ccc2c(c1)C(C)=C(C)CC(Cc1ccc(F)cc1F)C2C
• InChI: InChI=1S/C33H37F2N/c1-6-32(24-11-9-8-10-12-24)36-33(7-2)26-14-16-29-23(5)27(17-21(3)22(4)30(29)19-26)18-25-13-15-28(34)20-31(25)35/h8-16,19-20,23,27,32H,6-7,17-18H2,1-5H3/b36-33+
• InChIKey: JCOFALBVSRUECB-PKUSAGTQSA-N
• XLogP: 9.47
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	9.47
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)propan-1-imine?

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)propan-1-imine (CID 123585557) is 1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)propan-1-imine.

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)propan-1-imine?

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)propan-1-imine is CC/C(=N\C(CC)c1ccccc1)c1ccc2c(c1)C(C)=C(C)CC(Cc1ccc(F)cc1F)C2C.

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)propan-1-imine?

The InChIKey is JCOFALBVSRUECB-PKUSAGTQSA-N. The full InChI is InChI=1S/C33H37F2N/c1-6-32(24-11-9-8-10-12-24)36-33(7-2)26-14-16-29-23(5)27(17-21(3)22(4)30(29)19-26)18-25-13-15-28(34)20-31(25)35/h8-16,19-20,23,27,32H,6-7,17-18H2,1-5H3/b36-33+.

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)propan-1-imine?

1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)propan-1-imine has a molecular weight of 485.66 g/mol, XLogP of 9.47, 7 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)propan-1-imine is sourced from PubChem (CID 123585557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).