3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole

C9H7F3N2O — CID 123613376

IUPAC3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC=CC=C(C=C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O/c1-3-5-6(4-2)7-13-8(15-14-7)9(10,11)12/h3-5H,1-2H2
InChIKeyHSZWJWONCCAUMZ-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.84
Rot. Bonds3

About 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole

3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 123613376) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID123613376
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESC=CC=C(C=C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O/c1-3-5-6(4-2)7-13-8(15-14-7)9(10,11)12/h3-5H,1-2H2
InChIKeyHSZWJWONCCAUMZ-UHFFFAOYSA-N
XLogP2.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.84
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-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 123613376) is 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole is C=CC=C(C=C)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is HSZWJWONCCAUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c1-3-5-6(4-2)7-13-8(15-14-7)9(10,11)12/h3-5H,1-2H2.
What are the key properties of 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 216.16 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123613376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).