2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine

C15H17BrFN3O — CID 83211082

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine
SMILESCC1(c2nc(-c3ccc(F)c(Br)c3)no2)CCCCC1N
InChIInChI=1S/C15H17BrFN3O/c1-15(7-3-2-4-12(15)18)14-19-13(20-21-14)9-5-6-11(17)10(16)8-9/h5-6,8,12H,2-4,7,18H2,1H3
InChIKeyGILZQKDIYXKGIM-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.80
Rot. Bonds2

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

2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine (PubChem CID 83211082) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine
PubChem CID83211082
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine
SMILESCC1(c2nc(-c3ccc(F)c(Br)c3)no2)CCCCC1N
InChIInChI=1S/C15H17BrFN3O/c1-15(7-3-2-4-12(15)18)14-19-13(20-21-14)9-5-6-11(17)10(16)8-9/h5-6,8,12H,2-4,7,18H2,1H3
InChIKeyGILZQKDIYXKGIM-UHFFFAOYSA-N
XLogP3.80
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82763018
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762337
3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 82810491
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82763318
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 106847559
2-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762268
2-methyl-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 83214399
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82789213
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 82788176
2-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 113454327
1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 61289520
1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 61291619

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine (CID 83211082) is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine is CC1(c2nc(-c3ccc(F)c(Br)c3)no2)CCCCC1N.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine?
The InChIKey is GILZQKDIYXKGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-15(7-3-2-4-12(15)18)14-19-13(20-21-14)9-5-6-11(17)10(16)8-9/h5-6,8,12H,2-4,7,18H2,1H3.
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine?
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine has a molecular weight of 354.22 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-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 83211082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).