1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one

C8H13F2NO — CID 105436779

IUPAC1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one
SMILESCC(=O)C(F)(F)C1CCN(C)C1
InChIInChI=1S/C8H13F2NO/c1-6(12)8(9,10)7-3-4-11(2)5-7/h7H,3-5H2,1-2H3
InChIKeyXZGAQIJMXYNRLJ-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.16
Rot. Bonds2

About 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one

1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one (PubChem CID 105436779) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one
PubChem CID105436779
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one
SMILESCC(=O)C(F)(F)C1CCN(C)C1
InChIInChI=1S/C8H13F2NO/c1-6(12)8(9,10)7-3-4-11(2)5-7/h7H,3-5H2,1-2H3
InChIKeyXZGAQIJMXYNRLJ-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one (CID 105436779) is 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one is CC(=O)C(F)(F)C1CCN(C)C1.
What is the InChIKey of 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one?
The InChIKey is XZGAQIJMXYNRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-6(12)8(9,10)7-3-4-11(2)5-7/h7H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one?
1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one has a molecular weight of 177.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(1-methylpyrrolidin-3-yl)propan-2-one is sourced from PubChem (CID 105436779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).