3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

C9H6BrFN2O — CID 112571626

IUPAC3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(Br)no2)ccc1F
InChIInChI=1S/C9H6BrFN2O/c1-5-4-6(2-3-7(5)11)8-12-9(10)13-14-8/h2-4H,1H3
InChIKeyFCLSDFQEMLIRGM-UHFFFAOYSA-N
MW257.06 g/mol
LogP2.95
Rot. Bonds1

About 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 112571626) has the molecular formula C9H6BrFN2O and a molecular weight of 257.06 g/mol. Its IUPAC name is 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
PubChem CID112571626
Molecular FormulaC9H6BrFN2O
Molecular Weight257.06 g/mol
Exact Mass255.96
IUPAC Name3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(Br)no2)ccc1F
InChIInChI=1S/C9H6BrFN2O/c1-5-4-6(2-3-7(5)11)8-12-9(10)13-14-8/h2-4H,1H3
InChIKeyFCLSDFQEMLIRGM-UHFFFAOYSA-N
XLogP2.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 112571789
[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 63211461
3-bromo-5-(2,6-difluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 112571688
5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383042
3-chloro-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112572130
1-ethoxy-2-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636768
N',N'-diethyl-1-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635568
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 63845407
2-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637043
4-bromo-5-(4-fluoro-3-methylphenyl)-1,2-oxazol-3-amine
CID 79556620
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 60930451
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-2-amine
CID 60929614

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole (CID 112571626) is 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole is Cc1cc(-c2nc(Br)no2)ccc1F.
What is the InChIKey of 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is FCLSDFQEMLIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O/c1-5-4-6(2-3-7(5)11)8-12-9(10)13-14-8/h2-4H,1H3.
What are the key properties of 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 257.06 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).