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

C6H10ClF2NO2S — CID 131186316

IUPAC3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine
SMILESCC1CN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C6H10ClF2NO2S/c1-4-2-10(3-5(4)7)13(11,12)6(8)9/h4-6H,2-3H2,1H3
InChIKeyBIDVZGXPANTTAT-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.10
Rot. Bonds2

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

3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine (PubChem CID 131186316) has the molecular formula C6H10ClF2NO2S and a molecular weight of 233.67 g/mol. Its IUPAC name is 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine
PubChem CID131186316
Molecular FormulaC6H10ClF2NO2S
Molecular Weight233.67 g/mol
Exact Mass233.01
IUPAC Name3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine
SMILESCC1CN(S(=O)(=O)C(F)F)CC1Cl
InChIInChI=1S/C6H10ClF2NO2S/c1-4-2-10(3-5(4)7)13(11,12)6(8)9/h4-6H,2-3H2,1H3
InChIKeyBIDVZGXPANTTAT-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.10
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-1-(difluoromethylsulfonyl)-4-methylpyrrolidine?
The IUPAC name of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine (CID 131186316) is 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine.
What is the SMILES notation for 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine?
The canonical SMILES for 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine is CC1CN(S(=O)(=O)C(F)F)CC1Cl.
What is the InChIKey of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine?
The InChIKey is BIDVZGXPANTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClF2NO2S/c1-4-2-10(3-5(4)7)13(11,12)6(8)9/h4-6H,2-3H2,1H3.
What are the key properties of 3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine?
3-chloro-1-(difluoromethylsulfonyl)-4-methylpyrrolidine has a molecular weight of 233.67 g/mol, XLogP of 1.10, 2 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-methylpyrrolidine is sourced from PubChem (CID 131186316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).