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

C14H14BrFN2O2 — CID 82803670

IUPAC1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C14H14BrFN2O2/c1-8(2)5-10(19)7-13-17-14(18-20-13)9-3-4-12(16)11(15)6-9/h3-4,6,8H,5,7H2,1-2H3
InChIKeyACSKRYNGYPGZRT-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.80
Rot. Bonds5

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

1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 82803670) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID82803670
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C14H14BrFN2O2/c1-8(2)5-10(19)7-13-17-14(18-20-13)9-3-4-12(16)11(15)6-9/h3-4,6,8H,5,7H2,1-2H3
InChIKeyACSKRYNGYPGZRT-UHFFFAOYSA-N
XLogP3.80
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 107504612
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 82802317
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 82802644
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 82788176
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-ol
CID 106483201

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 82803670) is 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CC(C)CC(=O)Cc1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is ACSKRYNGYPGZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-8(2)5-10(19)7-13-17-14(18-20-13)9-3-4-12(16)11(15)6-9/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 341.18 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 82803670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).