5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

C6H4Cl3F3N2O — CID 118396380

IUPAC5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H4Cl3F3N2O/c7-6(8,9)4-13-3(14-15-4)1-2-5(10,11)12/h1-2H2
InChIKeyZYCYEVBOQXXWAQ-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.39
Rot. Bonds2

About 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 118396380) has the molecular formula C6H4Cl3F3N2O and a molecular weight of 283.46 g/mol. Its IUPAC name is 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID118396380
Molecular FormulaC6H4Cl3F3N2O
Molecular Weight283.46 g/mol
Exact Mass281.93
IUPAC Name5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H4Cl3F3N2O/c7-6(8,9)4-13-3(14-15-4)1-2-5(10,11)12/h1-2H2
InChIKeyZYCYEVBOQXXWAQ-UHFFFAOYSA-N
XLogP3.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-5-(trichloromethyl)-1,2,4-oxadiazole
CID 70953
3-Tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole
CID 54592748
5-(1-Chloroethyl)-3-methyl-1,2,4-oxadiazole
CID 12941959
5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 13563301
5-(Chloromethyl)-3-ethyl-1,2,4-oxadiazole
CID 16227916
5-(Chloromethyl)-3-propyl-1,2,4-oxadiazole
CID 16227917
5-(1-Chloroethyl)-3-propyl-1,2,4-oxadiazole
CID 19764160
3-(Propan-2-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 50986551
3-Cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole
CID 53613711
5-(Chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 54595654
5-(Chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
CID 58456730
5-(Chloromethyl)-3-(difluoromethyl)-1,2,4-oxadiazole
CID 121553666

Frequently Asked Questions

What is the IUPAC name of 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 118396380) is 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is FC(F)(F)CCc1noc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is ZYCYEVBOQXXWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3F3N2O/c7-6(8,9)4-13-3(14-15-4)1-2-5(10,11)12/h1-2H2.
What are the key properties of 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 283.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118396380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).