3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole

C8H7F3N2O — CID 123832586

IUPAC3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC=CC=C(C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O/c1-3-4-5(2)6-12-7(14-13-6)8(9,10)11/h3-4H,1H2,2H3
InChIKeyLGJHMDWQOQCUCC-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.68
Rot. Bonds2

About 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole

3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 123832586) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID123832586
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC=CC=C(C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O/c1-3-4-5(2)6-12-7(14-13-6)8(9,10)11/h3-4H,1H2,2H3
InChIKeyLGJHMDWQOQCUCC-UHFFFAOYSA-N
XLogP2.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.68
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 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 123832586) is 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole is C=CC=C(C)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is LGJHMDWQOQCUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c1-3-4-5(2)6-12-7(14-13-6)8(9,10)11/h3-4H,1H2,2H3.
What are the key properties of 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 204.15 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123832586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).