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

C12H20F3N3O3 — CID 103211850

IUPAC1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(C)OCC(C)(N)c1noc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H20F3N3O3/c1-8(2)20-6-11(3,16)10-17-9(21-18-10)4-5-19-7-12(13,14)15/h8H,4-7,16H2,1-3H3
InChIKeyBRIUGCBRAGUQGM-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.79
Rot. Bonds8

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

1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 103211850) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID103211850
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(C)OCC(C)(N)c1noc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H20F3N3O3/c1-8(2)20-6-11(3,16)10-17-9(21-18-10)4-5-19-7-12(13,14)15/h8H,4-7,16H2,1-3H3
InChIKeyBRIUGCBRAGUQGM-UHFFFAOYSA-N
XLogP1.79
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.79
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 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 103211850) is 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is CC(C)OCC(C)(N)c1noc(CCOCC(F)(F)F)n1.
What is the InChIKey of 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is BRIUGCBRAGUQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-8(2)20-6-11(3,16)10-17-9(21-18-10)4-5-19-7-12(13,14)15/h8H,4-7,16H2,1-3H3.
What are the key properties of 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 311.30 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 103211850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).