3,3-difluoro-1-methylpyrrolidin-2-one

C5H7F2NO — CID 45087645

IUPAC3,3-difluoro-1-methylpyrrolidin-2-one
SMILESCN1CCC(F)(F)C1=O
InChIInChI=1S/C5H7F2NO/c1-8-3-2-5(6,7)4(8)9/h2-3H2,1H3
InChIKeyCNCBQTFLOJRWSM-UHFFFAOYSA-N
MW135.11 g/mol
LogP0.48
Rot. Bonds

About 3,3-difluoro-1-methylpyrrolidin-2-one

3,3-difluoro-1-methylpyrrolidin-2-one (PubChem CID 45087645) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-methylpyrrolidin-2-one
PubChem CID45087645
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name3,3-difluoro-1-methylpyrrolidin-2-one
SMILESCN1CCC(F)(F)C1=O
InChIInChI=1S/C5H7F2NO/c1-8-3-2-5(6,7)4(8)9/h2-3H2,1H3
InChIKeyCNCBQTFLOJRWSM-UHFFFAOYSA-N
XLogP0.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.11
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpyrrolidin-2-one?
The IUPAC name of 3,3-difluoro-1-methylpyrrolidin-2-one (CID 45087645) is 3,3-difluoro-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3,3-difluoro-1-methylpyrrolidin-2-one?
The canonical SMILES for 3,3-difluoro-1-methylpyrrolidin-2-one is CN1CCC(F)(F)C1=O.
What is the InChIKey of 3,3-difluoro-1-methylpyrrolidin-2-one?
The InChIKey is CNCBQTFLOJRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c1-8-3-2-5(6,7)4(8)9/h2-3H2,1H3.
What are the key properties of 3,3-difluoro-1-methylpyrrolidin-2-one?
3,3-difluoro-1-methylpyrrolidin-2-one has a molecular weight of 135.11 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpyrrolidin-2-one is sourced from PubChem (CID 45087645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).