5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole

C22H13F5N2O3 — CID 15334582

IUPAC5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1nc(COc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C22H13F5N2O3/c23-17-2-1-3-18(24)20(17)21-28-19(29-32-21)12-30-14-8-10-16(11-9-14)31-15-6-4-13(5-7-15)22(25,26)27/h1-11H,12H2
InChIKeyVJQXXVONFRNKLB-UHFFFAOYSA-N
MW448.35 g/mol
LogP6.40
Rot. Bonds6

About 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole

5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole (PubChem CID 15334582) has the molecular formula C22H13F5N2O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole
PubChem CID15334582
Molecular FormulaC22H13F5N2O3
Molecular Weight448.35 g/mol
Exact Mass448.08
IUPAC Name5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1nc(COc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C22H13F5N2O3/c23-17-2-1-3-18(24)20(17)21-28-19(29-32-21)12-30-14-8-10-16(11-9-14)31-15-6-4-13(5-7-15)22(25,26)27/h1-11H,12H2
InChIKeyVJQXXVONFRNKLB-UHFFFAOYSA-N
XLogP6.40
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole (CID 15334582) is 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole is Fc1cccc(F)c1-c1nc(COc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole?
The InChIKey is VJQXXVONFRNKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O3/c23-17-2-1-3-18(24)20(17)21-28-19(29-32-21)12-30-14-8-10-16(11-9-14)31-15-6-4-13(5-7-15)22(25,26)27/h1-11H,12H2.
What are the key properties of 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole?
5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole has a molecular weight of 448.35 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15334582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).