4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one

C7H9Cl2F2NO — CID 67117084

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Cl)CN1CCl
InChIInChI=1S/C7H9Cl2F2NO/c8-4-12-3-5(1-6(12)13)2-7(9,10)11/h5H,1-4H2
InChIKeyCGMARLLZXBODJX-UHFFFAOYSA-N
MW232.06 g/mol
LogP2.25
Rot. Bonds3

About 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one

4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one (PubChem CID 67117084) has the molecular formula C7H9Cl2F2NO and a molecular weight of 232.06 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one
PubChem CID67117084
Molecular FormulaC7H9Cl2F2NO
Molecular Weight232.06 g/mol
Exact Mass231.00
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Cl)CN1CCl
InChIInChI=1S/C7H9Cl2F2NO/c8-4-12-3-5(1-6(12)13)2-7(9,10)11/h5H,1-4H2
InChIKeyCGMARLLZXBODJX-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one (CID 67117084) is 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one is O=C1CC(CC(F)(F)Cl)CN1CCl.
What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one?
The InChIKey is CGMARLLZXBODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2F2NO/c8-4-12-3-5(1-6(12)13)2-7(9,10)11/h5H,1-4H2.
What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one?
4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one has a molecular weight of 232.06 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 67117084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).