4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde

C8H11F2NO2 — CID 123136319

IUPAC4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)N1C(=O)C(F)(F)CC1C=O
InChIInChI=1S/C8H11F2NO2/c1-5(2)11-6(4-12)3-8(9,10)7(11)13/h4-6H,3H2,1-2H3
InChIKeyXAXIALBFJWCJGC-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.83
Rot. Bonds2

About 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde

4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde (PubChem CID 123136319) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
PubChem CID123136319
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)N1C(=O)C(F)(F)CC1C=O
InChIInChI=1S/C8H11F2NO2/c1-5(2)11-6(4-12)3-8(9,10)7(11)13/h4-6H,3H2,1-2H3
InChIKeyXAXIALBFJWCJGC-UHFFFAOYSA-N
XLogP0.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The IUPAC name of 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde (CID 123136319) is 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde is CC(C)N1C(=O)C(F)(F)CC1C=O.
What is the InChIKey of 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The InChIKey is XAXIALBFJWCJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-5(2)11-6(4-12)3-8(9,10)7(11)13/h4-6H,3H2,1-2H3.
What are the key properties of 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde has a molecular weight of 191.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 123136319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).