3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C12H10BrFN2O2 — CID 107282863

IUPAC3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C12H10BrFN2O2/c1-6(7(2)17)12-15-11(16-18-12)9-4-3-8(14)5-10(9)13/h3-6H,1-2H3
InChIKeyCNBXAVASPMYTKE-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.33
Rot. Bonds3

About 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 107282863) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID107282863
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C12H10BrFN2O2/c1-6(7(2)17)12-15-11(16-18-12)9-4-3-8(14)5-10(9)13/h3-6H,1-2H3
InChIKeyCNBXAVASPMYTKE-UHFFFAOYSA-N
XLogP3.33
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107282875
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 107282878
(1R)-1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107280124
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107282889
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107923151
5-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 107282960
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136701088

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 107282863) is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is CNBXAVASPMYTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-6(7(2)17)12-15-11(16-18-12)9-4-3-8(14)5-10(9)13/h3-6H,1-2H3.
What are the key properties of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 313.13 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 107282863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).