2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine

C12H20F3N3O2 — CID 103145894

IUPAC2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
SMILESCC(C)(C)NCCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-11(2,3)16-6-4-10-17-9(18-20-10)5-7-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyHGELJNQHZHIQHI-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.12
Rot. Bonds7

About 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine

2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine (PubChem CID 103145894) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
PubChem CID103145894
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
SMILESCC(C)(C)NCCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-11(2,3)16-6-4-10-17-9(18-20-10)5-7-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyHGELJNQHZHIQHI-UHFFFAOYSA-N
XLogP2.12
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine (CID 103145894) is 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine is CC(C)(C)NCCc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The InChIKey is HGELJNQHZHIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-11(2,3)16-6-4-10-17-9(18-20-10)5-7-19-8-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine has a molecular weight of 295.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine is sourced from PubChem (CID 103145894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).