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

C8H12F3N3O — CID 62327434

IUPACN-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-2-12-4-3-7-13-6(14-15-7)5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyXJGMHCNYUSBFJS-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.33
Rot. Bonds5

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

N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 62327434) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID62327434
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC NameN-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCNCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-2-12-4-3-7-13-6(14-15-7)5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyXJGMHCNYUSBFJS-UHFFFAOYSA-N
XLogP1.33
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 62327434) is N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine is CCNCCc1nc(CC(F)(F)F)no1.
What is the InChIKey of N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is XJGMHCNYUSBFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-12-4-3-7-13-6(14-15-7)5-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine?
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 223.20 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 62327434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).