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

C12H18F3N3O2 — CID 103151004

IUPAC1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCNC(Cc1nc(CCOCC(F)(F)F)no1)C1CC1
InChIInChI=1S/C12H18F3N3O2/c1-16-9(8-2-3-8)6-11-17-10(18-20-11)4-5-19-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyKMBWIZXLOGLLMD-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.73
Rot. Bonds8

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

1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 103151004) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID103151004
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCNC(Cc1nc(CCOCC(F)(F)F)no1)C1CC1
InChIInChI=1S/C12H18F3N3O2/c1-16-9(8-2-3-8)6-11-17-10(18-20-11)4-5-19-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyKMBWIZXLOGLLMD-UHFFFAOYSA-N
XLogP1.73
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.73
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 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 103151004) is 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine is CNC(Cc1nc(CCOCC(F)(F)F)no1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is KMBWIZXLOGLLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-16-9(8-2-3-8)6-11-17-10(18-20-11)4-5-19-7-12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 293.29 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 103151004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).