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

C9H5BrClFN2O — CID 130536150

IUPAC3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1cc(Cl)ccc1-c1nc(CBr)no1
InChIInChI=1S/C9H5BrClFN2O/c10-4-8-13-9(15-14-8)6-2-1-5(11)3-7(6)12/h1-3H,4H2
InChIKeyZOZYPRYTIOPUBA-UHFFFAOYSA-N
MW291.51 g/mol
LogP3.42
Rot. Bonds2

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

3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 130536150) has the molecular formula C9H5BrClFN2O and a molecular weight of 291.51 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole
PubChem CID130536150
Molecular FormulaC9H5BrClFN2O
Molecular Weight291.51 g/mol
Exact Mass289.93
IUPAC Name3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1cc(Cl)ccc1-c1nc(CBr)no1
InChIInChI=1S/C9H5BrClFN2O/c10-4-8-13-9(15-14-8)6-2-1-5(11)3-7(6)12/h1-3H,4H2
InChIKeyZOZYPRYTIOPUBA-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-chloro-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 112572126
3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 130536141
5-(4-bromo-2-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120179
3-fluoro-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827628
1-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635157
5-(4-chloro-2-fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 58559390
5-(2,4-dichlorophenyl)-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 42692313
2-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 42788974
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
[5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61326218
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 55101679

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole (CID 130536150) is 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole is Fc1cc(Cl)ccc1-c1nc(CBr)no1.
What is the InChIKey of 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is ZOZYPRYTIOPUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFN2O/c10-4-8-13-9(15-14-8)6-2-1-5(11)3-7(6)12/h1-3H,4H2.
What are the key properties of 3-(bromomethyl)-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole?
3-(bromomethyl)-5-(4-chloro-2-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-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 130536150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).