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

C33H42F7NO2S — CID 56591511

IUPAC6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H42F7NO2S/c1-41(19-6-7-20-44(43)21-9-17-32(36,37)33(38,39)40)18-5-3-2-4-11-29-27(25-13-16-30(34)31(35)23-25)12-8-10-24-22-26(42)14-15-28(24)29/h13-16,22-23,42H,2-12,17-21H2,1H3
InChIKeyZVSPNNLWKWSBOL-UHFFFAOYSA-N
MW649.76 g/mol
LogP9.31
Rot. Bonds17

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

6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56591511) has the molecular formula C33H42F7NO2S and a molecular weight of 649.76 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID56591511
Molecular FormulaC33H42F7NO2S
Molecular Weight649.76 g/mol
Exact Mass649.28
IUPAC Name6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H42F7NO2S/c1-41(19-6-7-20-44(43)21-9-17-32(36,37)33(38,39)40)18-5-3-2-4-11-29-27(25-13-16-30(34)31(35)23-25)12-8-10-24-22-26(42)14-15-28(24)29/h13-16,22-23,42H,2-12,17-21H2,1H3
InChIKeyZVSPNNLWKWSBOL-UHFFFAOYSA-N
XLogP9.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56591511) is 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is ZVSPNNLWKWSBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F7NO2S/c1-41(19-6-7-20-44(43)21-9-17-32(36,37)33(38,39)40)18-5-3-2-4-11-29-27(25-13-16-30(34)31(35)23-25)12-8-10-24-22-26(42)14-15-28(24)29/h13-16,22-23,42H,2-12,17-21H2,1H3.
What are the key properties of 6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(3,4-difluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 649.76 g/mol, XLogP of 9.31, 17 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-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56591511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).