4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde

C6H7F2NO2 — CID 90054502

IUPAC4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde
SMILESCN1C(=O)C(F)(F)CC1C=O
InChIInChI=1S/C6H7F2NO2/c1-9-4(3-10)2-6(7,8)5(9)11/h3-4H,2H2,1H3
InChIKeyZKUQGPZZMFEIPD-UHFFFAOYSA-N
MW163.12 g/mol
LogP0.05
Rot. Bonds1

About 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde

4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde (PubChem CID 90054502) has the molecular formula C6H7F2NO2 and a molecular weight of 163.12 g/mol. Its IUPAC name is 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde
PubChem CID90054502
Molecular FormulaC6H7F2NO2
Molecular Weight163.12 g/mol
Exact Mass163.04
IUPAC Name4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde
SMILESCN1C(=O)C(F)(F)CC1C=O
InChIInChI=1S/C6H7F2NO2/c1-9-4(3-10)2-6(7,8)5(9)11/h3-4H,2H2,1H3
InChIKeyZKUQGPZZMFEIPD-UHFFFAOYSA-N
XLogP0.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.12
LogP ≤ 50.05
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-1-methyl-5-oxopyrrolidine-2-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde (CID 90054502) is 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde is CN1C(=O)C(F)(F)CC1C=O.
What is the InChIKey of 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde?
The InChIKey is ZKUQGPZZMFEIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO2/c1-9-4(3-10)2-6(7,8)5(9)11/h3-4H,2H2,1H3.
What are the key properties of 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde?
4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde has a molecular weight of 163.12 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 90054502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).