2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole

C6H6F3IN2O2 — CID 103213882

IUPAC2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COCCc1nnc(I)o1
InChIInChI=1S/C6H6F3IN2O2/c7-6(8,9)3-13-2-1-4-11-12-5(10)14-4/h1-3H2
InChIKeyPILKQZVJVYVIAY-UHFFFAOYSA-N
MW322.02 g/mol
LogP1.80
Rot. Bonds4

About 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole

2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 103213882) has the molecular formula C6H6F3IN2O2 and a molecular weight of 322.02 g/mol. Its IUPAC name is 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
PubChem CID103213882
Molecular FormulaC6H6F3IN2O2
Molecular Weight322.02 g/mol
Exact Mass321.94
IUPAC Name2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COCCc1nnc(I)o1
InChIInChI=1S/C6H6F3IN2O2/c7-6(8,9)3-13-2-1-4-11-12-5(10)14-4/h1-3H2
InChIKeyPILKQZVJVYVIAY-UHFFFAOYSA-N
XLogP1.80
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole (CID 103213882) is 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole is FC(F)(F)COCCc1nnc(I)o1.
What is the InChIKey of 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is PILKQZVJVYVIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2O2/c7-6(8,9)3-13-2-1-4-11-12-5(10)14-4/h1-3H2.
What are the key properties of 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole has a molecular weight of 322.02 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 103213882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).