(3-fluoro-2-iodopropyl) acetate

C5H8FIO2 — CID 59838584

IUPAC(3-fluoro-2-iodopropyl) acetate
SMILESCC(=O)OCC(I)CF
InChIInChI=1S/C5H8FIO2/c1-4(8)9-3-5(7)2-6/h5H,2-3H2,1H3
InChIKeyOXJWBNXYIIANBU-UHFFFAOYSA-N
MW246.02 g/mol
LogP1.32
Rot. Bonds3

About (3-fluoro-2-iodopropyl) acetate

(3-fluoro-2-iodopropyl) acetate (PubChem CID 59838584) has the molecular formula C5H8FIO2 and a molecular weight of 246.02 g/mol. Its IUPAC name is (3-fluoro-2-iodopropyl) acetate.

Molecular Properties

Compound Name(3-fluoro-2-iodopropyl) acetate
PubChem CID59838584
Molecular FormulaC5H8FIO2
Molecular Weight246.02 g/mol
Exact Mass245.96
IUPAC Name(3-fluoro-2-iodopropyl) acetate
SMILESCC(=O)OCC(I)CF
InChIInChI=1S/C5H8FIO2/c1-4(8)9-3-5(7)2-6/h5H,2-3H2,1H3
InChIKeyOXJWBNXYIIANBU-UHFFFAOYSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-iodopropyl) acetate?
The IUPAC name of (3-fluoro-2-iodopropyl) acetate (CID 59838584) is (3-fluoro-2-iodopropyl) acetate.
What is the SMILES notation for (3-fluoro-2-iodopropyl) acetate?
The canonical SMILES for (3-fluoro-2-iodopropyl) acetate is CC(=O)OCC(I)CF.
What is the InChIKey of (3-fluoro-2-iodopropyl) acetate?
The InChIKey is OXJWBNXYIIANBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FIO2/c1-4(8)9-3-5(7)2-6/h5H,2-3H2,1H3.
What are the key properties of (3-fluoro-2-iodopropyl) acetate?
(3-fluoro-2-iodopropyl) acetate has a molecular weight of 246.02 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-iodopropyl) acetate is sourced from PubChem (CID 59838584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).