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

C15H17BrFN3O — CID 82787758

IUPAC4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(c2nc(-c3ccc(F)c(Br)c3)no2)CC1
InChIInChI=1S/C15H17BrFN3O/c1-18-11-5-2-9(3-6-11)15-19-14(20-21-15)10-4-7-13(17)12(16)8-10/h4,7-9,11,18H,2-3,5-6H2,1H3
InChIKeyWQBLOIDSHWKIDU-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.88
Rot. Bonds3

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

4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (PubChem CID 82787758) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
PubChem CID82787758
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(c2nc(-c3ccc(F)c(Br)c3)no2)CC1
InChIInChI=1S/C15H17BrFN3O/c1-18-11-5-2-9(3-6-11)15-19-14(20-21-15)10-4-7-13(17)12(16)8-10/h4,7-9,11,18H,2-3,5-6H2,1H3
InChIKeyWQBLOIDSHWKIDU-UHFFFAOYSA-N
XLogP3.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348552
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylcyclopentan-1-amine
CID 82788071
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 103084081
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63350482
3-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165487010
3-(4-fluoro-3-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 54933319
[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79526044
4-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 107923168
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazole
CID 102894794
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323699

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (CID 82787758) is 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is CNC1CCC(c2nc(-c3ccc(F)c(Br)c3)no2)CC1.
What is the InChIKey of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The InChIKey is WQBLOIDSHWKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-18-11-5-2-9(3-6-11)15-19-14(20-21-15)10-4-7-13(17)12(16)8-10/h4,7-9,11,18H,2-3,5-6H2,1H3.
What are the key properties of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine has a molecular weight of 354.22 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 82787758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).