5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one

C9H13F2NO — CID 123811739

IUPAC5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one
SMILESC=CC1CC(F)(F)C(=O)N1CCC
InChIInChI=1S/C9H13F2NO/c1-3-5-12-7(4-2)6-9(10,11)8(12)13/h4,7H,2-3,5-6H2,1H3
InChIKeyVGXDHFOXQPTNCH-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.82
Rot. Bonds3

About 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one

5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one (PubChem CID 123811739) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one
PubChem CID123811739
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one
SMILESC=CC1CC(F)(F)C(=O)N1CCC
InChIInChI=1S/C9H13F2NO/c1-3-5-12-7(4-2)6-9(10,11)8(12)13/h4,7H,2-3,5-6H2,1H3
InChIKeyVGXDHFOXQPTNCH-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one?
The IUPAC name of 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one (CID 123811739) is 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one.
What is the SMILES notation for 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one?
The canonical SMILES for 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one is C=CC1CC(F)(F)C(=O)N1CCC.
What is the InChIKey of 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one?
The InChIKey is VGXDHFOXQPTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-3-5-12-7(4-2)6-9(10,11)8(12)13/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one?
5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one has a molecular weight of 189.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3,3-difluoro-1-propylpyrrolidin-2-one is sourced from PubChem (CID 123811739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).