3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine

C7H12ClF2NO2S — CID 130825996

IUPAC3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine
SMILESCCC1CN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C7H12ClF2NO2S/c1-2-5-3-11(4-6(5)8)14(12,13)7(9)10/h5-7H,2-4H2,1H3
InChIKeyIXSRCBZULGEYBW-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.49
Rot. Bonds3

About 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine

3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine (PubChem CID 130825996) has the molecular formula C7H12ClF2NO2S and a molecular weight of 247.69 g/mol. Its IUPAC name is 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine.

Molecular Properties

Compound Name3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine
PubChem CID130825996
Molecular FormulaC7H12ClF2NO2S
Molecular Weight247.69 g/mol
Exact Mass247.02
IUPAC Name3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine
SMILESCCC1CN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C7H12ClF2NO2S/c1-2-5-3-11(4-6(5)8)14(12,13)7(9)10/h5-7H,2-4H2,1H3
InChIKeyIXSRCBZULGEYBW-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine?
The IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine (CID 130825996) is 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine.
What is the SMILES notation for 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine?
The canonical SMILES for 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine is CCC1CN(S(=O)(=O)C(F)F)CC1Cl.
What is the InChIKey of 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine?
The InChIKey is IXSRCBZULGEYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO2S/c1-2-5-3-11(4-6(5)8)14(12,13)7(9)10/h5-7H,2-4H2,1H3.
What are the key properties of 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine?
3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine has a molecular weight of 247.69 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(difluoromethylsulfonyl)-4-ethylpyrrolidine is sourced from PubChem (CID 130825996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).