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

C7H11ClF3NO2S — CID 164661001

IUPAC3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine
SMILESCC1CN(S(=O)(=O)CC(F)(F)F)CC1Cl
InChIInChI=1S/C7H11ClF3NO2S/c1-5-2-12(3-6(5)8)15(13,14)4-7(9,10)11/h5-6H,2-4H2,1H3
InChIKeyMZSNCWHZIMYYCV-UHFFFAOYSA-N
MW265.68 g/mol
LogP1.44
Rot. Bonds2

About 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine

3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine (PubChem CID 164661001) has the molecular formula C7H11ClF3NO2S and a molecular weight of 265.68 g/mol. Its IUPAC name is 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine
PubChem CID164661001
Molecular FormulaC7H11ClF3NO2S
Molecular Weight265.68 g/mol
Exact Mass265.02
IUPAC Name3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine
SMILESCC1CN(S(=O)(=O)CC(F)(F)F)CC1Cl
InChIInChI=1S/C7H11ClF3NO2S/c1-5-2-12(3-6(5)8)15(13,14)4-7(9,10)11/h5-6H,2-4H2,1H3
InChIKeyMZSNCWHZIMYYCV-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
The IUPAC name of 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine (CID 164661001) is 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine is CC1CN(S(=O)(=O)CC(F)(F)F)CC1Cl.
What is the InChIKey of 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
The InChIKey is MZSNCWHZIMYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO2S/c1-5-2-12(3-6(5)8)15(13,14)4-7(9,10)11/h5-6H,2-4H2,1H3.
What are the key properties of 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine?
3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine has a molecular weight of 265.68 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine is sourced from PubChem (CID 164661001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).