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

C13H6BrF3N2OS — CID 22147917

IUPAC3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nc(-c3sccc3Br)no2)cc1
InChIInChI=1S/C13H6BrF3N2OS/c14-9-5-6-21-10(9)11-18-12(20-19-11)7-1-3-8(4-2-7)13(15,16)17/h1-6H
InChIKeyYNTQYXNBFNAUBJ-UHFFFAOYSA-N
MW375.17 g/mol
LogP5.25
Rot. Bonds2

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

3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 22147917) has the molecular formula C13H6BrF3N2OS and a molecular weight of 375.17 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID22147917
Molecular FormulaC13H6BrF3N2OS
Molecular Weight375.17 g/mol
Exact Mass373.93
IUPAC Name3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nc(-c3sccc3Br)no2)cc1
InChIInChI=1S/C13H6BrF3N2OS/c14-9-5-6-21-10(9)11-18-12(20-19-11)7-1-3-8(4-2-7)13(15,16)17/h1-6H
InChIKeyYNTQYXNBFNAUBJ-UHFFFAOYSA-N
XLogP5.25
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.17
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 22147917) is 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2nc(-c3sccc3Br)no2)cc1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YNTQYXNBFNAUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2OS/c14-9-5-6-21-10(9)11-18-12(20-19-11)7-1-3-8(4-2-7)13(15,16)17/h1-6H.
What are the key properties of 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 375.17 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 22147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).