3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole

C13H14BrFN2O3 — CID 66424308

IUPAC3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C13H14BrFN2O3/c1-3-18-13(19-4-2)12-16-11(17-20-12)8-5-9(14)7-10(15)6-8/h5-7,13H,3-4H2,1-2H3
InChIKeySXMZKVLZFBEPRB-UHFFFAOYSA-N
MW345.17 g/mol
LogP3.71
Rot. Bonds6

About 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole

3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole (PubChem CID 66424308) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
PubChem CID66424308
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C13H14BrFN2O3/c1-3-18-13(19-4-2)12-16-11(17-20-12)8-5-9(14)7-10(15)6-8/h5-7,13H,3-4H2,1-2H3
InChIKeySXMZKVLZFBEPRB-UHFFFAOYSA-N
XLogP3.71
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66424909
3-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 66425897
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145026
(1R)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899548
5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 63773042
3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 63773021
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
CID 65197961
ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474278
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 66424707
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430625

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole (CID 66424308) is 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(-c2cc(F)cc(Br)c2)no1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is SXMZKVLZFBEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-3-18-13(19-4-2)12-16-11(17-20-12)8-5-9(14)7-10(15)6-8/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 345.17 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66424308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).