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

C31H38F7NO2S — CID 56591509

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

6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56591509) has the molecular formula C31H38F7NO2S and a molecular weight of 621.70 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 56591509
• Molecular Formula: C31H38F7NO2S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.25
• IUPAC Name: 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCS(=O)CCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C31H38F7NO2S/c1-39(17-7-18-42(41)19-15-30(34,35)31(36,37)38)16-5-3-2-4-9-27-25(23-11-14-28(32)29(33)21-23)10-6-8-22-20-24(40)12-13-26(22)27/h11-14,20-21,40H,2-10,15-19H2,1H3
• InChIKey: YFJORKBUTSBFOH-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56591509) is 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

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

The canonical SMILES for 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCS(=O)CCC(F)(F)C(F)(F)F.

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

The InChIKey is YFJORKBUTSBFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F7NO2S/c1-39(17-7-18-42(41)19-15-30(34,35)31(36,37)38)16-5-3-2-4-9-27-25(23-11-14-28(32)29(33)21-23)10-6-8-22-20-24(40)12-13-26(22)27/h11-14,20-21,40H,2-10,15-19H2,1H3.

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

6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 621.70 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(3,3,4,4,4-pentafluorobutylsulfinyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56591509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).