5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one

C12H10FIO2 — CID 147541433

IUPAC5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CI)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C12H10FIO2/c1-8-6-12(7-14,16-11(8)15)9-2-4-10(13)5-3-9/h2-5H,1,6-7H2
InChIKeyFOZKWAUFYAUUMI-UHFFFAOYSA-N
MW332.11 g/mol
LogP2.96
Rot. Bonds2

About 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one

5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one (PubChem CID 147541433) has the molecular formula C12H10FIO2 and a molecular weight of 332.11 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one
PubChem CID147541433
Molecular FormulaC12H10FIO2
Molecular Weight332.11 g/mol
Exact Mass331.97
IUPAC Name5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CI)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C12H10FIO2/c1-8-6-12(7-14,16-11(8)15)9-2-4-10(13)5-3-9/h2-5H,1,6-7H2
InChIKeyFOZKWAUFYAUUMI-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 52.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one (CID 147541433) is 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one is C=C1CC(CI)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one?
The InChIKey is FOZKWAUFYAUUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIO2/c1-8-6-12(7-14,16-11(8)15)9-2-4-10(13)5-3-9/h2-5H,1,6-7H2.
What are the key properties of 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one?
5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one has a molecular weight of 332.11 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-5-(iodomethyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 147541433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).