5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C16H9F3N2O3 — CID 5298146

IUPAC5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)11-4-1-9(2-5-11)14-20-15(24-21-14)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2
InChIKeyCVDVAAJTJGHSCK-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.15
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 5298146) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID5298146
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)11-4-1-9(2-5-11)14-20-15(24-21-14)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2
InChIKeyCVDVAAJTJGHSCK-UHFFFAOYSA-N
XLogP4.15
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 83280239
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-benzyl-4-(trifluoromethyl)benzamide
CID 83290392
5-(6-chloro-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1472030
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
5-(1,3-benzodioxol-5-yl)-3-(6-pyrazol-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 53171737

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 5298146) is 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CVDVAAJTJGHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)11-4-1-9(2-5-11)14-20-15(24-21-14)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 334.25 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5298146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).