3-fluoro-3-iodopropanoic acid

C3H4FIO2 — CID 88576887

IUPAC3-fluoro-3-iodopropanoic acid
SMILESO=C(O)CC(F)I
InChIInChI=1S/C3H4FIO2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyQMRDQAZRXRXJRY-UHFFFAOYSA-N
MW217.96 g/mol
LogP1.19
Rot. Bonds2

About 3-fluoro-3-iodopropanoic acid

3-fluoro-3-iodopropanoic acid (PubChem CID 88576887) has the molecular formula C3H4FIO2 and a molecular weight of 217.96 g/mol. Its IUPAC name is 3-fluoro-3-iodopropanoic acid.

Molecular Properties

Compound Name3-fluoro-3-iodopropanoic acid
PubChem CID88576887
Molecular FormulaC3H4FIO2
Molecular Weight217.96 g/mol
Exact Mass217.92
IUPAC Name3-fluoro-3-iodopropanoic acid
SMILESO=C(O)CC(F)I
InChIInChI=1S/C3H4FIO2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyQMRDQAZRXRXJRY-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.96
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-iodopropanoic acid?
The IUPAC name of 3-fluoro-3-iodopropanoic acid (CID 88576887) is 3-fluoro-3-iodopropanoic acid.
What is the SMILES notation for 3-fluoro-3-iodopropanoic acid?
The canonical SMILES for 3-fluoro-3-iodopropanoic acid is O=C(O)CC(F)I.
What is the InChIKey of 3-fluoro-3-iodopropanoic acid?
The InChIKey is QMRDQAZRXRXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4FIO2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7).
What are the key properties of 3-fluoro-3-iodopropanoic acid?
3-fluoro-3-iodopropanoic acid has a molecular weight of 217.96 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-iodopropanoic acid is sourced from PubChem (CID 88576887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).