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

C12H14FN3O — CID 62509633

IUPAC1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2cc(C)ccc2F)n1
InChIInChI=1S/C12H14FN3O/c1-3-10(14)11-15-12(17-16-11)8-6-7(2)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3
InChIKeyQALPESAVLDQPFE-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.59
Rot. Bonds3

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

1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 62509633) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID62509633
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2cc(C)ccc2F)n1
InChIInChI=1S/C12H14FN3O/c1-3-10(14)11-15-12(17-16-11)8-6-7(2)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3
InChIKeyQALPESAVLDQPFE-UHFFFAOYSA-N
XLogP2.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634413
1-[5-(4-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325627
1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55100160
1-[5-(3-fluoro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 64955720
2-amino-2-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 113435331
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107983725
1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323572
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635299
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325188
1-[5-(5-methylfuran-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325210
1-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107099594
1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62921233

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 62509633) is 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCC(N)c1noc(-c2cc(C)ccc2F)n1.
What is the InChIKey of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is QALPESAVLDQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-3-10(14)11-15-12(17-16-11)8-6-7(2)4-5-9(8)13/h4-6,10H,3,14H2,1-2H3.
What are the key properties of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 235.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 62509633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).