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

C7H10ClF2NO — CID 67116762

IUPAC1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(CC(F)F)CN1CCl
InChIInChI=1S/C7H10ClF2NO/c8-4-11-3-5(1-6(9)10)2-7(11)12/h5-6H,1-4H2
InChIKeyDDCDXATUGSXZSA-UHFFFAOYSA-N
MW197.61 g/mol
LogP1.69
Rot. Bonds3

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

1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one (PubChem CID 67116762) has the molecular formula C7H10ClF2NO and a molecular weight of 197.61 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one
PubChem CID67116762
Molecular FormulaC7H10ClF2NO
Molecular Weight197.61 g/mol
Exact Mass197.04
IUPAC Name1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(CC(F)F)CN1CCl
InChIInChI=1S/C7H10ClF2NO/c8-4-11-3-5(1-6(9)10)2-7(11)12/h5-6H,1-4H2
InChIKeyDDCDXATUGSXZSA-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.61
LogP ≤ 51.69
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 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one?
The IUPAC name of 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one (CID 67116762) is 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one is O=C1CC(CC(F)F)CN1CCl.
What is the InChIKey of 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one?
The InChIKey is DDCDXATUGSXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF2NO/c8-4-11-3-5(1-6(9)10)2-7(11)12/h5-6H,1-4H2.
What are the key properties of 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one?
1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one has a molecular weight of 197.61 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(2,2-difluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 67116762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).