5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole

C10H6BrF3N2O2 — CID 87077802

IUPAC5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1c(-c2noc(CBr)n2)cc(F)c(F)c1F
InChIInChI=1S/C10H6BrF3N2O2/c1-17-9-4(2-5(12)7(13)8(9)14)10-15-6(3-11)18-16-10/h2H,3H2,1H3
InChIKeyXJUQOEAHFDDYCS-UHFFFAOYSA-N
MW323.07 g/mol
LogP3.06
Rot. Bonds3

About 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole

5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 87077802) has the molecular formula C10H6BrF3N2O2 and a molecular weight of 323.07 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID87077802
Molecular FormulaC10H6BrF3N2O2
Molecular Weight323.07 g/mol
Exact Mass321.96
IUPAC Name5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1c(-c2noc(CBr)n2)cc(F)c(F)c1F
InChIInChI=1S/C10H6BrF3N2O2/c1-17-9-4(2-5(12)7(13)8(9)14)10-15-6(3-11)18-16-10/h2H,3H2,1H3
InChIKeyXJUQOEAHFDDYCS-UHFFFAOYSA-N
XLogP3.06
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
5-fluoro-2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 168873817
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117421223
[3-(2-fluoro-5-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346147
1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene
CID 131010984
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole (CID 87077802) is 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole is COc1c(-c2noc(CBr)n2)cc(F)c(F)c1F.
What is the InChIKey of 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is XJUQOEAHFDDYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O2/c1-17-9-4(2-5(12)7(13)8(9)14)10-15-6(3-11)18-16-10/h2H,3H2,1H3.
What are the key properties of 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 323.07 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(3,4,5-trifluoro-2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 87077802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).