1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol

C13H14BrFN2O2 — CID 82803204

IUPAC1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)Cc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)11(18)6-12-16-13(17-19-12)8-3-4-10(15)9(14)5-8/h3-5,7,11,18H,6H2,1-2H3
InChIKeyZTTOQQRTDPIPHR-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.20
Rot. Bonds4

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

1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol (PubChem CID 82803204) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
PubChem CID82803204
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)Cc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)11(18)6-12-16-13(17-19-12)8-3-4-10(15)9(14)5-8/h3-5,7,11,18H,6H2,1-2H3
InChIKeyZTTOQQRTDPIPHR-UHFFFAOYSA-N
XLogP3.20
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 82802317
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63346038
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
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
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-ol
CID 106483201
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117482941
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 82802644

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol?
The IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol (CID 82803204) is 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol?
The canonical SMILES for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol is CC(C)C(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]-3-methylbutan-2-ol?
The InChIKey is ZTTOQQRTDPIPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-7(2)11(18)6-12-16-13(17-19-12)8-3-4-10(15)9(14)5-8/h3-5,7,11,18H,6H2,1-2H3.
What are the key properties of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol?
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol has a molecular weight of 329.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 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]-3-methylbutan-2-ol is sourced from PubChem (CID 82803204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).