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

C13H16FN3O — CID 79798934

IUPAC2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C13H16FN3O/c1-4-13(3,15)12-16-11(17-18-12)9-6-5-8(2)10(14)7-9/h5-7H,4,15H2,1-3H3
InChIKeyFSDCUYSXQOQABT-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.77
Rot. Bonds3

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

2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79798934) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79798934
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C13H16FN3O/c1-4-13(3,15)12-16-11(17-18-12)9-6-5-8(2)10(14)7-9/h5-7H,4,15H2,1-3H3
InChIKeyFSDCUYSXQOQABT-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

1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799029
N-ethyl-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55123829
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967993
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119948247
3-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79803472
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
2-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798166
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 81491734
4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810081
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79798934) is 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(-c2ccc(C)c(F)c2)no1.
What is the InChIKey of 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is FSDCUYSXQOQABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-4-13(3,15)12-16-11(17-18-12)9-6-5-8(2)10(14)7-9/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-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-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79798934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).