2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine

C13H14F3NO2S — CID 85405874

IUPAC2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESC=CC1CCC(c2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c1-2-11-8-9-12(10-6-4-3-5-7-10)17(11)20(18,19)13(14,15)16/h2-7,11-12H,1,8-9H2
InChIKeyDXVCMTHDWBNWAV-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.23
Rot. Bonds3

About 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine

2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine (PubChem CID 85405874) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
PubChem CID85405874
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESC=CC1CCC(c2ccccc2)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c1-2-11-8-9-12(10-6-4-3-5-7-10)17(11)20(18,19)13(14,15)16/h2-7,11-12H,1,8-9H2
InChIKeyDXVCMTHDWBNWAV-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The IUPAC name of 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine (CID 85405874) is 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine is C=CC1CCC(c2ccccc2)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The InChIKey is DXVCMTHDWBNWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-2-11-8-9-12(10-6-4-3-5-7-10)17(11)20(18,19)13(14,15)16/h2-7,11-12H,1,8-9H2.
What are the key properties of 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine?
2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine has a molecular weight of 305.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 85405874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).