2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C9H14F3N3O3 — CID 104880592

IUPAC2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O3/c1-16-3-2-13-4-8-14-7(15-18-8)5-17-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyRKYXBRHKUUILGB-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.88
Rot. Bonds8

About 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 104880592) has the molecular formula C9H14F3N3O3 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID104880592
Molecular FormulaC9H14F3N3O3
Molecular Weight269.22 g/mol
Exact Mass269.10
IUPAC Name2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O3/c1-16-3-2-13-4-8-14-7(15-18-8)5-17-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyRKYXBRHKUUILGB-UHFFFAOYSA-N
XLogP0.88
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 104880592) is 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COCCNCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is RKYXBRHKUUILGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3/c1-16-3-2-13-4-8-14-7(15-18-8)5-17-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 269.22 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 104880592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).