3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine

C13H13BrFN3O2 — CID 82800313

IUPAC3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESFc1ccc(-c2noc(CC3COCCN3)n2)cc1Br
InChIInChI=1S/C13H13BrFN3O2/c14-10-5-8(1-2-11(10)15)13-17-12(20-18-13)6-9-7-19-4-3-16-9/h1-2,5,9,16H,3-4,6-7H2
InChIKeyIFYFAHBNRYONHW-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.17
Rot. Bonds3

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

3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (PubChem CID 82800313) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
PubChem CID82800313
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESFc1ccc(-c2noc(CC3COCCN3)n2)cc1Br
InChIInChI=1S/C13H13BrFN3O2/c14-10-5-8(1-2-11(10)15)13-17-12(20-18-13)6-9-7-19-4-3-16-9/h1-2,5,9,16H,3-4,6-7H2
InChIKeyIFYFAHBNRYONHW-UHFFFAOYSA-N
XLogP2.17
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 106950876
3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 107917941
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-ol
CID 106483201
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
(3R)-3-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]morpholine;hydrochloride
CID 118117299
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 82788176
2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The IUPAC name of 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (CID 82800313) is 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.
What is the SMILES notation for 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The canonical SMILES for 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is Fc1ccc(-c2noc(CC3COCCN3)n2)cc1Br.
What is the InChIKey of 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The InChIKey is IFYFAHBNRYONHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c14-10-5-8(1-2-11(10)15)13-17-12(20-18-13)6-9-7-19-4-3-16-9/h1-2,5,9,16H,3-4,6-7H2.
What are the key properties of 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine has a molecular weight of 342.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is sourced from PubChem (CID 82800313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).