2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole

C18H18F2N2O — CID 174942506

IUPAC2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole
SMILESCC(C)(C)N1OC(c2ccccc2)=NC1c1c(F)cccc1F
InChIInChI=1S/C18H18F2N2O/c1-18(2,3)22-16(15-13(19)10-7-11-14(15)20)21-17(23-22)12-8-5-4-6-9-12/h4-11,16H,1-3H3
InChIKeySCBYEJMTNVQYGI-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.46
Rot. Bonds2

About 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole

2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole (PubChem CID 174942506) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole
PubChem CID174942506
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole
SMILESCC(C)(C)N1OC(c2ccccc2)=NC1c1c(F)cccc1F
InChIInChI=1S/C18H18F2N2O/c1-18(2,3)22-16(15-13(19)10-7-11-14(15)20)21-17(23-22)12-8-5-4-6-9-12/h4-11,16H,1-3H3
InChIKeySCBYEJMTNVQYGI-UHFFFAOYSA-N
XLogP4.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole?
The IUPAC name of 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole (CID 174942506) is 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole is CC(C)(C)N1OC(c2ccccc2)=NC1c1c(F)cccc1F.
What is the InChIKey of 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole?
The InChIKey is SCBYEJMTNVQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O/c1-18(2,3)22-16(15-13(19)10-7-11-14(15)20)21-17(23-22)12-8-5-4-6-9-12/h4-11,16H,1-3H3.
What are the key properties of 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole?
2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole has a molecular weight of 316.35 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2,6-difluorophenyl)-5-phenyl-3H-1,2,4-oxadiazole is sourced from PubChem (CID 174942506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).