5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole

C18H24F6N4O2 — CID 71378290

IUPAC5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(CCCCCCCCCCCCc2noc(C(F)(F)F)n2)no1
InChIInChI=1S/C18H24F6N4O2/c19-17(20,21)15-25-13(27-29-15)11-9-7-5-3-1-2-4-6-8-10-12-14-26-16(30-28-14)18(22,23)24/h1-12H2
InChIKeyQDUCNNITUNEWRV-UHFFFAOYSA-N
MW442.40 g/mol
LogP6.18
Rot. Bonds13

About 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole

5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole (PubChem CID 71378290) has the molecular formula C18H24F6N4O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
PubChem CID71378290
Molecular FormulaC18H24F6N4O2
Molecular Weight442.40 g/mol
Exact Mass442.18
IUPAC Name5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(CCCCCCCCCCCCc2noc(C(F)(F)F)n2)no1
InChIInChI=1S/C18H24F6N4O2/c19-17(20,21)15-25-13(27-29-15)11-9-7-5-3-1-2-4-6-8-10-12-14-26-16(30-28-14)18(22,23)24/h1-12H2
InChIKeyQDUCNNITUNEWRV-UHFFFAOYSA-N
XLogP6.18
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3'-(Dodecane-1,12-diyl)di(1,2,4-oxadiazole-5-carbonitrile)
CID 44571123
3,3'-(1,1,2,2,3,3-Hexafluoropropane-1,3-diyl)bis[5-(pentafluoroethyl)-1,2,4-oxadiazole]
CID 250980
5-(Trifluoromethyl)-3-undecyl-1,2,4-oxadiazole
CID 11460553
5-(Trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole
CID 90933312
5-Ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole
CID 156800088
Bis(5-(trifluoromethyl)-1,2,4-oxadiazol-3-YL)methane
CID 14089275
3,3'-(Dodecane-1,12-diyl)bis[5-(difluoromethyl)-1,2,4-oxadiazole]
CID 71378292
3,3'-(Dodecane-1,12-diyl)bis(5-methyl-1,2,4-oxadiazole)
CID 66869478
5-Methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole
CID 90831567
3-Tert-butyl-5-methyl-1,2,4-oxadiazole;3-(difluoromethyl)-5-methyl-1,2,4-oxadiazole;ethane
CID 168261948
3-Tert-butyl-5-methyl-1,2,4-oxadiazole;3-(difluoromethyl)-5-methyl-1,2,4-oxadiazole;ethane
CID 169128085

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole (CID 71378290) is 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole is FC(F)(F)c1nc(CCCCCCCCCCCCc2noc(C(F)(F)F)n2)no1.
What is the InChIKey of 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The InChIKey is QDUCNNITUNEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6N4O2/c19-17(20,21)15-25-13(27-29-15)11-9-7-5-3-1-2-4-6-8-10-12-14-26-16(30-28-14)18(22,23)24/h1-12H2.
What are the key properties of 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole has a molecular weight of 442.40 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-[12-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71378290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).