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

C8H12ClF2NO — CID 67116886

IUPAC1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one
SMILESCC(F)(F)CC1CC(=O)N(CCl)C1
InChIInChI=1S/C8H12ClF2NO/c1-8(10,11)3-6-2-7(13)12(4-6)5-9/h6H,2-5H2,1H3
InChIKeyHDDMZURBVLYADQ-UHFFFAOYSA-N
MW211.64 g/mol
LogP2.08
Rot. Bonds3

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

1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one (PubChem CID 67116886) has the molecular formula C8H12ClF2NO and a molecular weight of 211.64 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one
PubChem CID67116886
Molecular FormulaC8H12ClF2NO
Molecular Weight211.64 g/mol
Exact Mass211.06
IUPAC Name1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one
SMILESCC(F)(F)CC1CC(=O)N(CCl)C1
InChIInChI=1S/C8H12ClF2NO/c1-8(10,11)3-6-2-7(13)12(4-6)5-9/h6H,2-5H2,1H3
InChIKeyHDDMZURBVLYADQ-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.64
LogP ≤ 52.08
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-difluoropropyl)pyrrolidin-2-one?
The IUPAC name of 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one (CID 67116886) is 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one?
The canonical SMILES for 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one is CC(F)(F)CC1CC(=O)N(CCl)C1.
What is the InChIKey of 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one?
The InChIKey is HDDMZURBVLYADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2NO/c1-8(10,11)3-6-2-7(13)12(4-6)5-9/h6H,2-5H2,1H3.
What are the key properties of 1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one?
1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one has a molecular weight of 211.64 g/mol, XLogP of 2.08, 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-difluoropropyl)pyrrolidin-2-one is sourced from PubChem (CID 67116886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).