1-(1,1-difluoroethylsulfonyl)pyrrolidine

C6H11F2NO2S — CID 58122743

IUPAC1-(1,1-difluoroethylsulfonyl)pyrrolidine
SMILESCC(F)(F)S(=O)(=O)N1CCCC1
InChIInChI=1S/C6H11F2NO2S/c1-6(7,8)12(10,11)9-4-2-3-5-9/h2-5H2,1H3
InChIKeyPKSHBYXOFCHYJI-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.02
Rot. Bonds2

About 1-(1,1-difluoroethylsulfonyl)pyrrolidine

1-(1,1-difluoroethylsulfonyl)pyrrolidine (PubChem CID 58122743) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is 1-(1,1-difluoroethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name1-(1,1-difluoroethylsulfonyl)pyrrolidine
PubChem CID58122743
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC Name1-(1,1-difluoroethylsulfonyl)pyrrolidine
SMILESCC(F)(F)S(=O)(=O)N1CCCC1
InChIInChI=1S/C6H11F2NO2S/c1-6(7,8)12(10,11)9-4-2-3-5-9/h2-5H2,1H3
InChIKeyPKSHBYXOFCHYJI-UHFFFAOYSA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-1-propylpyrrolidinium trifluoromethanesulfonate
CID 60196396
1-Butyl-1-methylpyrrolidinium triflate
CID 12195864
1-Ethyl-1-methylpyrrolidinium trifluoromethanesulfonate
CID 60196393
Dimethylpyrrolidinium trifluoromethane sulfonate
CID 22020309
1-[(Trifluoromethyl)sulfonyl]pyrrolidine
CID 53837543
3-Methyl-1-(trifluoromethyl)sulfonyl-pyrrolidine
CID 68090720
3-Fluoro-1-methylsulfonylpyrrolidine
CID 124085433
(S)-3-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276436
(S)-2-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276438
(R)-3-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276441
(3R,4R)-3,4-dimethyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276442
1-(Difluoroiodomethylsulfonyl)pyrrolidine
CID 129823490

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethylsulfonyl)pyrrolidine?
The IUPAC name of 1-(1,1-difluoroethylsulfonyl)pyrrolidine (CID 58122743) is 1-(1,1-difluoroethylsulfonyl)pyrrolidine.
What is the SMILES notation for 1-(1,1-difluoroethylsulfonyl)pyrrolidine?
The canonical SMILES for 1-(1,1-difluoroethylsulfonyl)pyrrolidine is CC(F)(F)S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(1,1-difluoroethylsulfonyl)pyrrolidine?
The InChIKey is PKSHBYXOFCHYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c1-6(7,8)12(10,11)9-4-2-3-5-9/h2-5H2,1H3.
What are the key properties of 1-(1,1-difluoroethylsulfonyl)pyrrolidine?
1-(1,1-difluoroethylsulfonyl)pyrrolidine has a molecular weight of 199.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethylsulfonyl)pyrrolidine is sourced from PubChem (CID 58122743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).