1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine

C13H14FN3O2 — CID 107922504

IUPAC1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine
SMILESC=CCC(N)c1nc(-c2ccc(F)c(OC)c2)no1
InChIInChI=1S/C13H14FN3O2/c1-3-4-10(15)13-16-12(17-19-13)8-5-6-9(14)11(7-8)18-2/h3,5-7,10H,1,4,15H2,2H3
InChIKeyICINRYLZQPJOMO-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.46
Rot. Bonds5

About 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine

1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine (PubChem CID 107922504) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine
PubChem CID107922504
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine
SMILESC=CCC(N)c1nc(-c2ccc(F)c(OC)c2)no1
InChIInChI=1S/C13H14FN3O2/c1-3-4-10(15)13-16-12(17-19-13)8-5-6-9(14)11(7-8)18-2/h3,5-7,10H,1,4,15H2,2H3
InChIKeyICINRYLZQPJOMO-UHFFFAOYSA-N
XLogP2.46
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107922402
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107923162
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107923151
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 56770588
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine?
The IUPAC name of 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine (CID 107922504) is 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine?
The canonical SMILES for 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine is C=CCC(N)c1nc(-c2ccc(F)c(OC)c2)no1.
What is the InChIKey of 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine?
The InChIKey is ICINRYLZQPJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-4-10(15)13-16-12(17-19-13)8-5-6-9(14)11(7-8)18-2/h3,5-7,10H,1,4,15H2,2H3.
What are the key properties of 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine?
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine has a molecular weight of 263.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 107922504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).