3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole

C9H5BrClFN2O — CID 130536141

IUPAC3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2nc(CBr)no2)cc1Cl
InChIInChI=1S/C9H5BrClFN2O/c10-4-8-13-9(15-14-8)5-1-2-7(12)6(11)3-5/h1-3H,4H2
InChIKeyAUJBRHBAIVUTHB-UHFFFAOYSA-N
MW291.51 g/mol
LogP3.42
Rot. Bonds2

About 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole

3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 130536141) has the molecular formula C9H5BrClFN2O and a molecular weight of 291.51 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID130536141
Molecular FormulaC9H5BrClFN2O
Molecular Weight291.51 g/mol
Exact Mass289.93
IUPAC Name3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2nc(CBr)no2)cc1Cl
InChIInChI=1S/C9H5BrClFN2O/c10-4-8-13-9(15-14-8)5-1-2-7(12)6(11)3-5/h1-3H,4H2
InChIKeyAUJBRHBAIVUTHB-UHFFFAOYSA-N
XLogP3.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 112571789
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82879699
3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 130536150
[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 2726656
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 82880062
5-(4-chloro-3-fluorophenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 84593426
1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole (CID 130536141) is 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2nc(CBr)no2)cc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is AUJBRHBAIVUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFN2O/c10-4-8-13-9(15-14-8)5-1-2-7(12)6(11)3-5/h1-3H,4H2.
What are the key properties of 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 291.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 130536141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).