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

C12H20F3N3O2 — CID 103146017

IUPAC2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-10(2,11(3,4)16)9-17-8(18-20-9)5-6-19-7-12(13,14)15/h5-7,16H2,1-4H3
InChIKeyPOJUEBPCGNHASI-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.21
Rot. Bonds6

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

2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103146017) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103146017
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-10(2,11(3,4)16)9-17-8(18-20-9)5-6-19-7-12(13,14)15/h5-7,16H2,1-4H3
InChIKeyPOJUEBPCGNHASI-UHFFFAOYSA-N
XLogP2.21
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.21
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 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103146017) is 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(N)C(C)(C)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is POJUEBPCGNHASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-10(2,11(3,4)16)9-17-8(18-20-9)5-6-19-7-12(13,14)15/h5-7,16H2,1-4H3.
What are the key properties of 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 295.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).