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

C18H26F4N4O2 — CID 71378292

IUPAC5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
SMILESFC(F)c1nc(CCCCCCCCCCCCc2noc(C(F)F)n2)no1
InChIInChI=1S/C18H26F4N4O2/c19-15(20)17-23-13(25-27-17)11-9-7-5-3-1-2-4-6-8-10-12-14-24-18(16(21)22)28-26-14/h15-16H,1-12H2
InChIKeyHVMUXRCRXGDQPN-UHFFFAOYSA-N
MW406.42 g/mol
LogP6.01
Rot. Bonds15

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

5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole (PubChem CID 71378292) has the molecular formula C18H26F4N4O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
PubChem CID71378292
Molecular FormulaC18H26F4N4O2
Molecular Weight406.42 g/mol
Exact Mass406.20
IUPAC Name5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole
SMILESFC(F)c1nc(CCCCCCCCCCCCc2noc(C(F)F)n2)no1
InChIInChI=1S/C18H26F4N4O2/c19-15(20)17-23-13(25-27-17)11-9-7-5-3-1-2-4-6-8-10-12-14-24-18(16(21)22)28-26-14/h15-16H,1-12H2
InChIKeyHVMUXRCRXGDQPN-UHFFFAOYSA-N
XLogP6.01
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 56.01
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-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole (CID 71378292) is 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole is FC(F)c1nc(CCCCCCCCCCCCc2noc(C(F)F)n2)no1.
What is the InChIKey of 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
The InChIKey is HVMUXRCRXGDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4O2/c19-15(20)17-23-13(25-27-17)11-9-7-5-3-1-2-4-6-8-10-12-14-24-18(16(21)22)28-26-14/h15-16H,1-12H2.
What are the key properties of 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole has a molecular weight of 406.42 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[12-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]dodecyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71378292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).