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

C12H14FN3O — CID 62651887

IUPAC2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCc1ccc(-c2nc(C(C)CN)no2)cc1F
InChIInChI=1S/C12H14FN3O/c1-7-3-4-9(5-10(7)13)12-15-11(16-17-12)8(2)6-14/h3-5,8H,6,14H2,1-2H3
InChIKeyWNXGTIVIGZPKMV-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.25
Rot. Bonds3

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

2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 62651887) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID62651887
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCc1ccc(-c2nc(C(C)CN)no2)cc1F
InChIInChI=1S/C12H14FN3O/c1-7-3-4-9(5-10(7)13)12-15-11(16-17-12)8(2)6-14/h3-5,8H,6,14H2,1-2H3
InChIKeyWNXGTIVIGZPKMV-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 62651887) is 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is Cc1ccc(-c2nc(C(C)CN)no2)cc1F.
What is the InChIKey of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is WNXGTIVIGZPKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7-3-4-9(5-10(7)13)12-15-11(16-17-12)8(2)6-14/h3-5,8H,6,14H2,1-2H3.
What are the key properties of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 235.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 62651887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).