1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

C11H18F3N3O3 — CID 103211847

IUPAC1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCCCOCC(C)(N)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O3/c1-3-4-18-6-10(2,15)9-16-8(20-17-9)5-19-7-11(12,13)14/h3-7,15H2,1-2H3
InChIKeyVLUQDRZRWSZUSX-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.75
Rot. Bonds8

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

1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 103211847) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID103211847
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCCCOCC(C)(N)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O3/c1-3-4-18-6-10(2,15)9-16-8(20-17-9)5-19-7-11(12,13)14/h3-7,15H2,1-2H3
InChIKeyVLUQDRZRWSZUSX-UHFFFAOYSA-N
XLogP1.75
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107940748
2-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637023
2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637046
1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 103211850
2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114458872
2-[5-[2-(furan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637074
1-ethoxy-2-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 113435681
1-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 104879987
1-ethoxy-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636628
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
2-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 112587704
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637070

Frequently Asked Questions

What is the IUPAC name of 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 103211847) is 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is CCCOCC(C)(N)c1noc(COCC(F)(F)F)n1.
What is the InChIKey of 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is VLUQDRZRWSZUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-3-4-18-6-10(2,15)9-16-8(20-17-9)5-19-7-11(12,13)14/h3-7,15H2,1-2H3.
What are the key properties of 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 297.28 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 103211847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).