2,4-difluoroazetidine-3-carboxylic acid

C4H5F2NO2 — CID 175027321

IUPAC2,4-difluoroazetidine-3-carboxylic acid
SMILESO=C(O)C1C(F)NC1F
InChIInChI=1S/C4H5F2NO2/c5-2-1(4(8)9)3(6)7-2/h1-3,7H,(H,8,9)
InChIKeyVGMMFVKHGABQEZ-UHFFFAOYSA-N
MW137.08 g/mol
LogP-0.12
Rot. Bonds1

About 2,4-difluoroazetidine-3-carboxylic acid

2,4-difluoroazetidine-3-carboxylic acid (PubChem CID 175027321) has the molecular formula C4H5F2NO2 and a molecular weight of 137.08 g/mol. Its IUPAC name is 2,4-difluoroazetidine-3-carboxylic acid.

Molecular Properties

Compound Name2,4-difluoroazetidine-3-carboxylic acid
PubChem CID175027321
Molecular FormulaC4H5F2NO2
Molecular Weight137.08 g/mol
Exact Mass137.03
IUPAC Name2,4-difluoroazetidine-3-carboxylic acid
SMILESO=C(O)C1C(F)NC1F
InChIInChI=1S/C4H5F2NO2/c5-2-1(4(8)9)3(6)7-2/h1-3,7H,(H,8,9)
InChIKeyVGMMFVKHGABQEZ-UHFFFAOYSA-N
XLogP-0.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.08
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoroazetidine-3-carboxylic acid?
The IUPAC name of 2,4-difluoroazetidine-3-carboxylic acid (CID 175027321) is 2,4-difluoroazetidine-3-carboxylic acid.
What is the SMILES notation for 2,4-difluoroazetidine-3-carboxylic acid?
The canonical SMILES for 2,4-difluoroazetidine-3-carboxylic acid is O=C(O)C1C(F)NC1F.
What is the InChIKey of 2,4-difluoroazetidine-3-carboxylic acid?
The InChIKey is VGMMFVKHGABQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO2/c5-2-1(4(8)9)3(6)7-2/h1-3,7H,(H,8,9).
What are the key properties of 2,4-difluoroazetidine-3-carboxylic acid?
2,4-difluoroazetidine-3-carboxylic acid has a molecular weight of 137.08 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoroazetidine-3-carboxylic acid is sourced from PubChem (CID 175027321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).