1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate

C8H10F3N3O3 — CID 68755162

IUPAC1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1nc(CCN)no1
InChIInChI=1S/C8H10F3N3O3/c1-4(16-7(15)8(9,10)11)6-13-5(2-3-12)14-17-6/h4H,2-3,12H2,1H3
InChIKeyKWNXGJOBBUFMJL-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.74
Rot. Bonds4

About 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate

1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 68755162) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID68755162
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1nc(CCN)no1
InChIInChI=1S/C8H10F3N3O3/c1-4(16-7(15)8(9,10)11)6-13-5(2-3-12)14-17-6/h4H,2-3,12H2,1H3
InChIKeyKWNXGJOBBUFMJL-UHFFFAOYSA-N
XLogP0.74
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate (CID 68755162) is 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)c1nc(CCN)no1.
What is the InChIKey of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is KWNXGJOBBUFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-4(16-7(15)8(9,10)11)6-13-5(2-3-12)14-17-6/h4H,2-3,12H2,1H3.
What are the key properties of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate?
1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 253.18 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 68755162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).