5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole

C9H7F3N2O — CID 91355495

IUPAC5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole
SMILESFC(F)(F)N1C=NOC1c1ccccc1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)14-6-13-15-8(14)7-4-2-1-3-5-7/h1-6,8H
InChIKeyGMUCXOMVBRCPNU-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.48
Rot. Bonds1

About 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole

5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole (PubChem CID 91355495) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole
PubChem CID91355495
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole
SMILESFC(F)(F)N1C=NOC1c1ccccc1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)14-6-13-15-8(14)7-4-2-1-3-5-7/h1-6,8H
InChIKeyGMUCXOMVBRCPNU-UHFFFAOYSA-N
XLogP2.48
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-methyl-5-phenyl-5H-1,2,4-oxadiazole
CID 15257621
3-(4-Fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine
CID 91402477
4-methyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 12954952
5-phenyl-2-sulfanyl-5H-1,2,4-oxadiazole
CID 88405667
5-phenyl-4-propan-2-yl-5H-1,2,4-oxadiazole
CID 134402567
2-methyl-5-phenyl-5H-1,2,4-oxadiazole
CID 142733342
3-Methyl-5-phenyl-4-propyl-4,5-dihydro-1,2,4-oxadiazole
CID 12674716

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole?
The IUPAC name of 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole (CID 91355495) is 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole.
What is the SMILES notation for 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole?
The canonical SMILES for 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole is FC(F)(F)N1C=NOC1c1ccccc1.
What is the InChIKey of 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole?
The InChIKey is GMUCXOMVBRCPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)14-6-13-15-8(14)7-4-2-1-3-5-7/h1-6,8H.
What are the key properties of 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole?
5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole has a molecular weight of 216.16 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole is sourced from PubChem (CID 91355495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).