4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine

C7H11ClF3NO2S — CID 164661002

IUPAC4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine
SMILESCC1CC(Cl)CN1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H11ClF3NO2S/c1-5-2-6(8)3-12(5)15(13,14)4-7(9,10)11/h5-6H,2-4H2,1H3
InChIKeyDJUCJRCTDHYNDR-UHFFFAOYSA-N
MW265.68 g/mol
LogP1.58
Rot. Bonds2

About 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine

4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine (PubChem CID 164661002) has the molecular formula C7H11ClF3NO2S and a molecular weight of 265.68 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine
PubChem CID164661002
Molecular FormulaC7H11ClF3NO2S
Molecular Weight265.68 g/mol
Exact Mass265.02
IUPAC Name4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine
SMILESCC1CC(Cl)CN1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H11ClF3NO2S/c1-5-2-6(8)3-12(5)15(13,14)4-7(9,10)11/h5-6H,2-4H2,1H3
InChIKeyDJUCJRCTDHYNDR-UHFFFAOYSA-N
XLogP1.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
The IUPAC name of 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine (CID 164661002) is 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine.
What is the SMILES notation for 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
The canonical SMILES for 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine is CC1CC(Cl)CN1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
The InChIKey is DJUCJRCTDHYNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO2S/c1-5-2-6(8)3-12(5)15(13,14)4-7(9,10)11/h5-6H,2-4H2,1H3.
What are the key properties of 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine has a molecular weight of 265.68 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine is sourced from PubChem (CID 164661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).