3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine

C25H22F3NO2S — CID 68535890

IUPAC3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine
SMILESO=S(=O)(c1ccc(C=Cc2ccc(F)cc2)cc1)c1ccccc1CN1CCC(F)(F)C1
InChIInChI=1S/C25H22F3NO2S/c26-22-11-7-19(8-12-22)5-6-20-9-13-23(14-10-20)32(30,31)24-4-2-1-3-21(24)17-29-16-15-25(27,28)18-29/h1-14H,15-18H2
InChIKeyDBOBLYRHYJYBJG-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.67
Rot. Bonds6

About 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine

3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine (PubChem CID 68535890) has the molecular formula C25H22F3NO2S and a molecular weight of 457.52 g/mol. Its IUPAC name is 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine
PubChem CID68535890
Molecular FormulaC25H22F3NO2S
Molecular Weight457.52 g/mol
Exact Mass457.13
IUPAC Name3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine
SMILESO=S(=O)(c1ccc(C=Cc2ccc(F)cc2)cc1)c1ccccc1CN1CCC(F)(F)C1
InChIInChI=1S/C25H22F3NO2S/c26-22-11-7-19(8-12-22)5-6-20-9-13-23(14-10-20)32(30,31)24-4-2-1-3-21(24)17-29-16-15-25(27,28)18-29/h1-14H,15-18H2
InChIKeyDBOBLYRHYJYBJG-UHFFFAOYSA-N
XLogP5.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine?
The IUPAC name of 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine (CID 68535890) is 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine is O=S(=O)(c1ccc(C=Cc2ccc(F)cc2)cc1)c1ccccc1CN1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine?
The InChIKey is DBOBLYRHYJYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO2S/c26-22-11-7-19(8-12-22)5-6-20-9-13-23(14-10-20)32(30,31)24-4-2-1-3-21(24)17-29-16-15-25(27,28)18-29/h1-14H,15-18H2.
What are the key properties of 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine?
3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine has a molecular weight of 457.52 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine is sourced from PubChem (CID 68535890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).