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

C11H14F2N2O — CID 170733959

IUPAC2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
SMILESCC/C(C)=C/C=C(\C)c1nnc(C(F)F)o1
InChIInChI=1S/C11H14F2N2O/c1-4-7(2)5-6-8(3)10-14-15-11(16-10)9(12)13/h5-6,9H,4H2,1-3H3/b7-5+,8-6+
InChIKeyQMQJMJNVBDRCLV-KQQUZDAGSA-N
MW228.24 g/mol
LogP3.77
Rot. Bonds4

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

2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole (PubChem CID 170733959) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
PubChem CID170733959
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
SMILESCC/C(C)=C/C=C(\C)c1nnc(C(F)F)o1
InChIInChI=1S/C11H14F2N2O/c1-4-7(2)5-6-8(3)10-14-15-11(16-10)9(12)13/h5-6,9H,4H2,1-3H3/b7-5+,8-6+
InChIKeyQMQJMJNVBDRCLV-KQQUZDAGSA-N
XLogP3.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.77
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-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole (CID 170733959) is 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole is CC/C(C)=C/C=C(\C)c1nnc(C(F)F)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole?
The InChIKey is QMQJMJNVBDRCLV-KQQUZDAGSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-4-7(2)5-6-8(3)10-14-15-11(16-10)9(12)13/h5-6,9H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole has a molecular weight of 228.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 170733959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).