3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H40F7NO3S — CID 88547174

About 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 88547174) has the molecular formula C32H40F7NO3S and a molecular weight of 651.73 g/mol. Its IUPAC name is 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 88547174
• Molecular Formula: C32H40F7NO3S
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.26
• IUPAC Name: 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)c(F)cc21)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H40F7NO3S/c1-40(18-8-20-44(42,43)19-7-16-31(35,36)32(37,38)39)17-5-3-2-4-10-27-26(23-12-14-25(33)15-13-23)11-6-9-24-21-30(41)29(34)22-28(24)27/h12-15,21-22,41H,2-11,16-20H2,1H3
• InChIKey: CXWYAUWNQKJUAR-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 88547174) is 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)c(F)cc21)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is CXWYAUWNQKJUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F7NO3S/c1-40(18-8-20-44(42,43)19-7-16-31(35,36)32(37,38)39)17-5-3-2-4-10-27-26(23-12-14-25(33)15-13-23)11-6-9-24-21-30(41)29(34)22-28(24)27/h12-15,21-22,41H,2-11,16-20H2,1H3.

What are the key properties of 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 651.73 g/mol, XLogP of 8.58, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-6-(4-fluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 88547174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).