3,3-difluoroazetidine-1-carbaldehyde

C4H5F2NO — CID 87323503

IUPAC3,3-difluoroazetidine-1-carbaldehyde
SMILESO=CN1CC(F)(F)C1
InChIInChI=1S/C4H5F2NO/c5-4(6)1-7(2-4)3-8/h3H,1-2H2
InChIKeyINVJBYOXKDTRAB-UHFFFAOYSA-N
MW121.09 g/mol
LogP0.09
Rot. Bonds1

About 3,3-difluoroazetidine-1-carbaldehyde

3,3-difluoroazetidine-1-carbaldehyde (PubChem CID 87323503) has the molecular formula C4H5F2NO and a molecular weight of 121.09 g/mol. Its IUPAC name is 3,3-difluoroazetidine-1-carbaldehyde.

Molecular Properties

Compound Name3,3-difluoroazetidine-1-carbaldehyde
PubChem CID87323503
Molecular FormulaC4H5F2NO
Molecular Weight121.09 g/mol
Exact Mass121.03
IUPAC Name3,3-difluoroazetidine-1-carbaldehyde
SMILESO=CN1CC(F)(F)C1
InChIInChI=1S/C4H5F2NO/c5-4(6)1-7(2-4)3-8/h3H,1-2H2
InChIKeyINVJBYOXKDTRAB-UHFFFAOYSA-N
XLogP0.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazetidine-1-carbaldehyde?
The IUPAC name of 3,3-difluoroazetidine-1-carbaldehyde (CID 87323503) is 3,3-difluoroazetidine-1-carbaldehyde.
What is the SMILES notation for 3,3-difluoroazetidine-1-carbaldehyde?
The canonical SMILES for 3,3-difluoroazetidine-1-carbaldehyde is O=CN1CC(F)(F)C1.
What is the InChIKey of 3,3-difluoroazetidine-1-carbaldehyde?
The InChIKey is INVJBYOXKDTRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO/c5-4(6)1-7(2-4)3-8/h3H,1-2H2.
What are the key properties of 3,3-difluoroazetidine-1-carbaldehyde?
3,3-difluoroazetidine-1-carbaldehyde has a molecular weight of 121.09 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazetidine-1-carbaldehyde is sourced from PubChem (CID 87323503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).