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

C18H24F6N4O2 — CID 90933312

IUPAC5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole
SMILESCCCCCCCCCCC(Cc1noc(C(F)(F)F)n1)c1noc(C(F)(F)F)n1
InChIInChI=1S/C18H24F6N4O2/c1-2-3-4-5-6-7-8-9-10-12(14-26-16(30-28-14)18(22,23)24)11-13-25-15(29-27-13)17(19,20)21/h12H,2-11H2,1H3
InChIKeyJNKCDOBGZOQBFQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP6.35
Rot. Bonds12

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

5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole (PubChem CID 90933312) has the molecular formula C18H24F6N4O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole
PubChem CID90933312
Molecular FormulaC18H24F6N4O2
Molecular Weight442.40 g/mol
Exact Mass442.18
IUPAC Name5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole
SMILESCCCCCCCCCCC(Cc1noc(C(F)(F)F)n1)c1noc(C(F)(F)F)n1
InChIInChI=1S/C18H24F6N4O2/c1-2-3-4-5-6-7-8-9-10-12(14-26-16(30-28-14)18(22,23)24)11-13-25-15(29-27-13)17(19,20)21/h12H,2-11H2,1H3
InChIKeyJNKCDOBGZOQBFQ-UHFFFAOYSA-N
XLogP6.35
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole (CID 90933312) is 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole is CCCCCCCCCCC(Cc1noc(C(F)(F)F)n1)c1noc(C(F)(F)F)n1.
What is the InChIKey of 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole?
The InChIKey is JNKCDOBGZOQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6N4O2/c1-2-3-4-5-6-7-8-9-10-12(14-26-16(30-28-14)18(22,23)24)11-13-25-15(29-27-13)17(19,20)21/h12H,2-11H2,1H3.
What are the key properties of 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole?
5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole has a molecular weight of 442.40 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]dodecan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90933312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).