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

C13H16FN3O — CID 63348448

IUPAC4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCc1cc(-c2noc(CCC(C)N)n2)ccc1F
InChIInChI=1S/C13H16FN3O/c1-8-7-10(4-5-11(8)14)13-16-12(18-17-13)6-3-9(2)15/h4-5,7,9H,3,6,15H2,1-2H3
InChIKeyLSJVNGZMQIBVAR-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.46
Rot. Bonds4

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

4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63348448) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63348448
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCc1cc(-c2noc(CCC(C)N)n2)ccc1F
InChIInChI=1S/C13H16FN3O/c1-8-7-10(4-5-11(8)14)13-16-12(18-17-13)6-3-9(2)15/h4-5,7,9H,3,6,15H2,1-2H3
InChIKeyLSJVNGZMQIBVAR-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846767
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 63348447
(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916087
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348620
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63348448) is 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is Cc1cc(-c2noc(CCC(C)N)n2)ccc1F.
What is the InChIKey of 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is LSJVNGZMQIBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8-7-10(4-5-11(8)14)13-16-12(18-17-13)6-3-9(2)15/h4-5,7,9H,3,6,15H2,1-2H3.
What are the key properties of 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 249.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63348448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).