5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C13H6BrF3N2O2 — CID 10109081

IUPAC5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIInChI=1S/C13H6BrF3N2O2/c14-9-5-6-20-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
InChIKeyIXUISRAWKIXPDK-UHFFFAOYSA-N
MW359.10 g/mol
LogP4.78
Rot. Bonds2

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

5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 10109081) has the molecular formula C13H6BrF3N2O2 and a molecular weight of 359.10 g/mol. Its IUPAC name is 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID10109081
Molecular FormulaC13H6BrF3N2O2
Molecular Weight359.10 g/mol
Exact Mass357.96
IUPAC Name5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIInChI=1S/C13H6BrF3N2O2/c14-9-5-6-20-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
InChIKeyIXUISRAWKIXPDK-UHFFFAOYSA-N
XLogP4.78
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.10
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 10109081) is 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)cc1.
What is the InChIKey of 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is IXUISRAWKIXPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2O2/c14-9-5-6-20-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H.
What are the key properties of 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 359.10 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromofuran-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 10109081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).