3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole

C6H6F3IN2O — CID 164648947

IUPAC3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole
SMILESCC(C)(c1nc(I)no1)C(F)(F)F
InChIInChI=1S/C6H6F3IN2O/c1-5(2,6(7,8)9)3-11-4(10)12-13-3/h1-2H3
InChIKeyYUMNIWFVIPAYGY-UHFFFAOYSA-N
MW306.03 g/mol
LogP2.51
Rot. Bonds1

About 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole

3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole (PubChem CID 164648947) has the molecular formula C6H6F3IN2O and a molecular weight of 306.03 g/mol. Its IUPAC name is 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole
PubChem CID164648947
Molecular FormulaC6H6F3IN2O
Molecular Weight306.03 g/mol
Exact Mass305.95
IUPAC Name3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole
SMILESCC(C)(c1nc(I)no1)C(F)(F)F
InChIInChI=1S/C6H6F3IN2O/c1-5(2,6(7,8)9)3-11-4(10)12-13-3/h1-2H3
InChIKeyYUMNIWFVIPAYGY-UHFFFAOYSA-N
XLogP2.51
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.03
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole (CID 164648947) is 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole is CC(C)(c1nc(I)no1)C(F)(F)F.
What is the InChIKey of 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is YUMNIWFVIPAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2O/c1-5(2,6(7,8)9)3-11-4(10)12-13-3/h1-2H3.
What are the key properties of 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole?
3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 306.03 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 164648947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).