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

C13H16FN3O — CID 113400116

IUPAC2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc(F)cc2C)n1
InChIInChI=1S/C13H16FN3O/c1-4-13(3,15)12-16-11(18-17-12)10-6-5-9(14)7-8(10)2/h5-7H,4,15H2,1-3H3
InChIKeyPQTFKILGLLDECX-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.77
Rot. Bonds3

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

2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 113400116) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID113400116
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc(F)cc2C)n1
InChIInChI=1S/C13H16FN3O/c1-4-13(3,15)12-16-11(18-17-12)10-6-5-9(14)7-8(10)2/h5-7H,4,15H2,1-3H3
InChIKeyPQTFKILGLLDECX-UHFFFAOYSA-N
XLogP2.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61326714
2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61325265
2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 104639525
3-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326318
2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 79205411
3-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326096
2-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61352493
2-[5-(2-chlorofuran-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 106689440
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-fluorophenol
CID 136809747
2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61354499
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893
2-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636415

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 113400116) is 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(-c2ccc(F)cc2C)n1.
What is the InChIKey of 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is PQTFKILGLLDECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-4-13(3,15)12-16-11(18-17-12)10-6-5-9(14)7-8(10)2/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 249.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 113400116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).