2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole

C11H12F2N2O — CID 162722599

IUPAC2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C(=C\C=C(C)C)c1nnc(C(F)F)o1
InChIInChI=1S/C11H12F2N2O/c1-4-8(6-5-7(2)3)10-14-15-11(16-10)9(12)13/h4-6,9H,1H2,2-3H3/b8-6+
InChIKeyGPSQHZKVIFMXOH-SOFGYWHQSA-N
MW226.23 g/mol
LogP3.54
Rot. Bonds4

About 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole (PubChem CID 162722599) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
PubChem CID162722599
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C(=C\C=C(C)C)c1nnc(C(F)F)o1
InChIInChI=1S/C11H12F2N2O/c1-4-8(6-5-7(2)3)10-14-15-11(16-10)9(12)13/h4-6,9H,1H2,2-3H3/b8-6+
InChIKeyGPSQHZKVIFMXOH-SOFGYWHQSA-N
XLogP3.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole (CID 162722599) is 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole is C=C/C(=C\C=C(C)C)c1nnc(C(F)F)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The InChIKey is GPSQHZKVIFMXOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-4-8(6-5-7(2)3)10-14-15-11(16-10)9(12)13/h4-6,9H,1H2,2-3H3/b8-6+.
What are the key properties of 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole has a molecular weight of 226.23 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).