6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

C22H21BrF3NOSi — CID 174050821

About 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde

6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174050821) has the molecular formula C22H21BrF3NOSi and a molecular weight of 480.40 g/mol. Its IUPAC name is 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
• PubChem CID: 174050821
• Molecular Formula: C22H21BrF3NOSi
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.05
• IUPAC Name: 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
• SMILES: C[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1C=O
• InChI: InChI=1S/C22H21BrF3NOSi/c1-29(2,3)8-4-5-21(17-11-15(24)6-7-19(17)25)27-12-18-16(22(27)13-28)9-14(23)10-20(18)26/h6-7,9-11,13,21-22H,5,12H2,1-3H3
• InChIKey: NLAXTZZKPXGGST-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

The IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde (CID 174050821) is 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

What is the SMILES notation for 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

The canonical SMILES for 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is C[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1C=O.

What is the InChIKey of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

The InChIKey is NLAXTZZKPXGGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3NOSi/c1-29(2,3)8-4-5-21(17-11-15(24)6-7-19(17)25)27-12-18-16(22(27)13-28)9-14(23)10-20(18)26/h6-7,9-11,13,21-22H,5,12H2,1-3H3.

What are the key properties of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde?

6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 480.40 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174050821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).