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

C12H12BrFN2O3 — CID 82802317

IUPAC1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C12H12BrFN2O3/c1-18-6-8(17)5-11-15-12(16-19-11)7-2-3-10(14)9(13)4-7/h2-4,8,17H,5-6H2,1H3
InChIKeyQHDOKMGKNRPLHP-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.19
Rot. Bonds5

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

1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol (PubChem CID 82802317) has the molecular formula C12H12BrFN2O3 and a molecular weight of 331.14 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
PubChem CID82802317
Molecular FormulaC12H12BrFN2O3
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C12H12BrFN2O3/c1-18-6-8(17)5-11-15-12(16-19-11)7-2-3-10(14)9(13)4-7/h2-4,8,17H,5-6H2,1H3
InChIKeyQHDOKMGKNRPLHP-UHFFFAOYSA-N
XLogP2.19
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 55202613
1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 63348447
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670
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
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
1-methoxy-3-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103375301
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 66424707
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol (CID 82802317) is 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol is COCC(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-methoxypropan-2-ol?
The InChIKey is QHDOKMGKNRPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3/c1-18-6-8(17)5-11-15-12(16-19-11)7-2-3-10(14)9(13)4-7/h2-4,8,17H,5-6H2,1H3.
What are the key properties of 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol has a molecular weight of 331.14 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxypropan-2-ol is sourced from PubChem (CID 82802317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).