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

C14H13BrF2N2O2 — CID 107541022

IUPAC2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
SMILESOC1CCCCC1c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C14H13BrF2N2O2/c15-11-8(5-6-9(16)12(11)17)13-18-14(21-19-13)7-3-1-2-4-10(7)20/h5-7,10,20H,1-4H2
InChIKeyZZZXFQZTKKELFL-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.80
Rot. Bonds2

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

2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol (PubChem CID 107541022) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
PubChem CID107541022
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
SMILESOC1CCCCC1c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C14H13BrF2N2O2/c15-11-8(5-6-9(16)12(11)17)13-18-14(21-19-13)7-3-1-2-4-10(7)20/h5-7,10,20H,1-4H2
InChIKeyZZZXFQZTKKELFL-UHFFFAOYSA-N
XLogP3.80
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.80
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

2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 81282222
3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
CID 107539889
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63346258
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 107537138
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107541449
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 106849964
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63345681
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027
2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 65198281

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol?
The IUPAC name of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol (CID 107541022) is 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol.
What is the SMILES notation for 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol?
The canonical SMILES for 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol is OC1CCCCC1c1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol?
The InChIKey is ZZZXFQZTKKELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c15-11-8(5-6-9(16)12(11)17)13-18-14(21-19-13)7-3-1-2-4-10(7)20/h5-7,10,20H,1-4H2.
What are the key properties of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol?
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol has a molecular weight of 359.17 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 107541022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).