3-fluoro-1-iodoazetidine-3-carboxylic acid

C4H5FINO2 — CID 166778702

IUPAC3-fluoro-1-iodoazetidine-3-carboxylic acid
SMILESO=C(O)C1(F)CN(I)C1
InChIInChI=1S/C4H5FINO2/c5-4(3(8)9)1-7(6)2-4/h1-2H2,(H,8,9)
InChIKeyJAIMLUPTSSJPHP-UHFFFAOYSA-N
MW244.99 g/mol
LogP0.44
Rot. Bonds1

About 3-fluoro-1-iodoazetidine-3-carboxylic acid

3-fluoro-1-iodoazetidine-3-carboxylic acid (PubChem CID 166778702) has the molecular formula C4H5FINO2 and a molecular weight of 244.99 g/mol. Its IUPAC name is 3-fluoro-1-iodoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-iodoazetidine-3-carboxylic acid
PubChem CID166778702
Molecular FormulaC4H5FINO2
Molecular Weight244.99 g/mol
Exact Mass244.93
IUPAC Name3-fluoro-1-iodoazetidine-3-carboxylic acid
SMILESO=C(O)C1(F)CN(I)C1
InChIInChI=1S/C4H5FINO2/c5-4(3(8)9)1-7(6)2-4/h1-2H2,(H,8,9)
InChIKeyJAIMLUPTSSJPHP-UHFFFAOYSA-N
XLogP0.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.99
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-iodoazetidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-iodoazetidine-3-carboxylic acid (CID 166778702) is 3-fluoro-1-iodoazetidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-iodoazetidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-iodoazetidine-3-carboxylic acid is O=C(O)C1(F)CN(I)C1.
What is the InChIKey of 3-fluoro-1-iodoazetidine-3-carboxylic acid?
The InChIKey is JAIMLUPTSSJPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FINO2/c5-4(3(8)9)1-7(6)2-4/h1-2H2,(H,8,9).
What are the key properties of 3-fluoro-1-iodoazetidine-3-carboxylic acid?
3-fluoro-1-iodoazetidine-3-carboxylic acid has a molecular weight of 244.99 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-iodoazetidine-3-carboxylic acid is sourced from PubChem (CID 166778702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).