4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine

C7H12ClF2NO2S — CID 127008829

IUPAC4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine
SMILESCC1(C)CN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C7H12ClF2NO2S/c1-7(2)4-11(3-5(7)8)14(12,13)6(9)10/h5-6H,3-4H2,1-2H3
InChIKeyXNSQANOKEADQBK-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.49
Rot. Bonds2

About 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine

4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine (PubChem CID 127008829) has the molecular formula C7H12ClF2NO2S and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine.

Molecular Properties

Compound Name4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine
PubChem CID127008829
Molecular FormulaC7H12ClF2NO2S
Molecular Weight247.69 g/mol
Exact Mass247.02
IUPAC Name4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine
SMILESCC1(C)CN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C7H12ClF2NO2S/c1-7(2)4-11(3-5(7)8)14(12,13)6(9)10/h5-6H,3-4H2,1-2H3
InChIKeyXNSQANOKEADQBK-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine?
The IUPAC name of 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine (CID 127008829) is 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine.
What is the SMILES notation for 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine?
The canonical SMILES for 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine is CC1(C)CN(S(=O)(=O)C(F)F)CC1Cl.
What is the InChIKey of 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine?
The InChIKey is XNSQANOKEADQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO2S/c1-7(2)4-11(3-5(7)8)14(12,13)6(9)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine?
4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine has a molecular weight of 247.69 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(difluoromethylsulfonyl)-3,3-dimethylpyrrolidine is sourced from PubChem (CID 127008829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).