3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C12H11BrF2N2O2 — CID 107541027

IUPAC3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)C(C)c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C12H11BrF2N2O2/c1-5(6(2)18)12-16-11(17-19-12)7-3-4-8(14)10(15)9(7)13/h3-6,18H,1-2H3
InChIKeyMZNZRYOBBVHVDH-UHFFFAOYSA-N
MW333.13 g/mol
LogP3.26
Rot. Bonds3

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

3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 107541027) has the molecular formula C12H11BrF2N2O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID107541027
Molecular FormulaC12H11BrF2N2O2
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC Name3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)C(C)c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C12H11BrF2N2O2/c1-5(6(2)18)12-16-11(17-19-12)7-3-4-8(14)10(15)9(7)13/h3-6,18H,1-2H3
InChIKeyMZNZRYOBBVHVDH-UHFFFAOYSA-N
XLogP3.26
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107537285
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 107537138
(1S)-1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107537217
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346270
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 107540932
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107537171
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 107541027) is 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(O)C(C)c1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is MZNZRYOBBVHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2/c1-5(6(2)18)12-16-11(17-19-12)7-3-4-8(14)10(15)9(7)13/h3-6,18H,1-2H3.
What are the key properties of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 333.13 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 107541027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).