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

C7H5F3N2O — CID 123314326

IUPAC3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC=CC(=C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O/c1-3-4(2)5-11-6(13-12-5)7(8,9)10/h3H,1-2H2
InChIKeyMLMBTPLIYKDWFK-UHFFFAOYSA-N
MW190.12 g/mol
LogP2.29
Rot. Bonds2

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

3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 123314326) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID123314326
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC=CC(=C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O/c1-3-4(2)5-11-6(13-12-5)7(8,9)10/h3H,1-2H2
InChIKeyMLMBTPLIYKDWFK-UHFFFAOYSA-N
XLogP2.29
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.29
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-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 123314326) is 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole is C=CC(=C)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is MLMBTPLIYKDWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c1-3-4(2)5-11-6(13-12-5)7(8,9)10/h3H,1-2H2.
What are the key properties of 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 190.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123314326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).