3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole

C18H21BBrFN2O3 — CID 171114003

IUPAC3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole
SMILESCC(Cc1nc(-c2ccc(Br)cc2)no1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BBrFN2O3/c1-11(15(21)19-25-17(2,3)18(4,5)26-19)10-14-22-16(23-24-14)12-6-8-13(20)9-7-12/h6-9H,10H2,1-5H3
InChIKeyXLTWGEWVCZLNDX-UHFFFAOYSA-N
MW423.09 g/mol
LogP4.92
Rot. Bonds4

About 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole

3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole (PubChem CID 171114003) has the molecular formula C18H21BBrFN2O3 and a molecular weight of 423.09 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole
PubChem CID171114003
Molecular FormulaC18H21BBrFN2O3
Molecular Weight423.09 g/mol
Exact Mass422.08
IUPAC Name3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole
SMILESCC(Cc1nc(-c2ccc(Br)cc2)no1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BBrFN2O3/c1-11(15(21)19-25-17(2,3)18(4,5)26-19)10-14-22-16(23-24-14)12-6-8-13(20)9-7-12/h6-9H,10H2,1-5H3
InChIKeyXLTWGEWVCZLNDX-UHFFFAOYSA-N
XLogP4.92
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344754
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 110167704
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
CID 65243026
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62826780
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
CID 166260796
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106523914
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole (CID 171114003) is 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole is CC(Cc1nc(-c2ccc(Br)cc2)no1)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole?
The InChIKey is XLTWGEWVCZLNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BBrFN2O3/c1-11(15(21)19-25-17(2,3)18(4,5)26-19)10-14-22-16(23-24-14)12-6-8-13(20)9-7-12/h6-9H,10H2,1-5H3.
What are the key properties of 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole has a molecular weight of 423.09 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole is sourced from PubChem (CID 171114003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).