5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C12H7BrF3N3O2 — CID 164622135

IUPAC5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(C3CC(Br)=NO3)n2)cc1
InChIInChI=1S/C12H7BrF3N3O2/c13-9-5-8(20-18-9)11-17-10(19-21-11)6-1-3-7(4-2-6)12(14,15)16/h1-4,8H,5H2
InChIKeyBIBULGKWWRYBDD-UHFFFAOYSA-N
MW362.11 g/mol
LogP3.93
Rot. Bonds2

About 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 164622135) has the molecular formula C12H7BrF3N3O2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID164622135
Molecular FormulaC12H7BrF3N3O2
Molecular Weight362.11 g/mol
Exact Mass360.97
IUPAC Name5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(C3CC(Br)=NO3)n2)cc1
InChIInChI=1S/C12H7BrF3N3O2/c13-9-5-8(20-18-9)11-17-10(19-21-11)6-1-3-7(4-2-6)12(14,15)16/h1-4,8H,5H2
InChIKeyBIBULGKWWRYBDD-UHFFFAOYSA-N
XLogP3.93
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 164622135) is 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(C3CC(Br)=NO3)n2)cc1.
What is the InChIKey of 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is BIBULGKWWRYBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O2/c13-9-5-8(20-18-9)11-17-10(19-21-11)6-1-3-7(4-2-6)12(14,15)16/h1-4,8H,5H2.
What are the key properties of 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 362.11 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 164622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).