6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H40F5NO3S — CID 70652474

IUPAC6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESO=S(=O)(CCCCNCCCCCCC1=C(c2cc(F)cc(F)c2)CCCc2cc(O)ccc21)CCCC(F)(F)F
InChIInChI=1S/C31H40F5NO3S/c32-25-19-24(20-26(33)22-25)28-11-7-9-23-21-27(38)12-13-29(23)30(28)10-3-1-2-4-15-37-16-5-6-17-41(39,40)18-8-14-31(34,35)36/h12-13,19-22,37-38H,1-11,14-18H2
InChIKeyXTJWHGZSSCHNDS-UHFFFAOYSA-N
MW601.72 g/mol
LogP8.00
Rot. Bonds16

About 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 70652474) has the molecular formula C31H40F5NO3S and a molecular weight of 601.72 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID70652474
Molecular FormulaC31H40F5NO3S
Molecular Weight601.72 g/mol
Exact Mass601.26
IUPAC Name6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESO=S(=O)(CCCCNCCCCCCC1=C(c2cc(F)cc(F)c2)CCCc2cc(O)ccc21)CCCC(F)(F)F
InChIInChI=1S/C31H40F5NO3S/c32-25-19-24(20-26(33)22-25)28-11-7-9-23-21-27(38)12-13-29(23)30(28)10-3-1-2-4-15-37-16-5-6-17-41(39,40)18-8-14-31(34,35)36/h12-13,19-22,37-38H,1-11,14-18H2
InChIKeyXTJWHGZSSCHNDS-UHFFFAOYSA-N
XLogP8.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 70652474) is 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is O=S(=O)(CCCCNCCCCCCC1=C(c2cc(F)cc(F)c2)CCCc2cc(O)ccc21)CCCC(F)(F)F.
What is the InChIKey of 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is XTJWHGZSSCHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F5NO3S/c32-25-19-24(20-26(33)22-25)28-11-7-9-23-21-27(38)12-13-29(23)30(28)10-3-1-2-4-15-37-16-5-6-17-41(39,40)18-8-14-31(34,35)36/h12-13,19-22,37-38H,1-11,14-18H2.
What are the key properties of 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 601.72 g/mol, XLogP of 8.00, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-5-[6-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 70652474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).