2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C13H16FN3O — CID 81272939

IUPAC2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ccc(F)cc2C)no1
InChIInChI=1S/C13H16FN3O/c1-3-9(7-15)13-16-12(17-18-13)11-5-4-10(14)6-8(11)2/h4-6,9H,3,7,15H2,1-2H3
InChIKeyFFYJSUQFYXRGEM-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.64
Rot. Bonds4

About 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 81272939) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID81272939
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ccc(F)cc2C)no1
InChIInChI=1S/C13H16FN3O/c1-3-9(7-15)13-16-12(17-18-13)11-5-4-10(14)6-8(11)2/h4-6,9H,3,7,15H2,1-2H3
InChIKeyFFYJSUQFYXRGEM-UHFFFAOYSA-N
XLogP2.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222472
2-amino-1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81272933
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81273491
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115533112
(1R)-1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94420580
ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 81273600
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 81261314
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222995
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81273058
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65222968
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62387398

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 81272939) is 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(CN)c1nc(-c2ccc(F)cc2C)no1.
What is the InChIKey of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is FFYJSUQFYXRGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-9(7-15)13-16-12(17-18-13)11-5-4-10(14)6-8(11)2/h4-6,9H,3,7,15H2,1-2H3.
What are the key properties of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 249.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 81272939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).