1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid

C8H12F3N3O4 — CID 68755160

IUPAC1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1nc(CCN)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11N3O2.C2HF3O2/c1-4(10)6-8-5(2-3-7)9-11-6;3-2(4,5)1(6)7/h4,10H,2-3,7H2,1H3;(H,6,7)
InChIKeyCDGOQPHBNHRUMA-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.26
Rot. Bonds3

About 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid

1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 68755160) has the molecular formula C8H12F3N3O4 and a molecular weight of 271.19 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID68755160
Molecular FormulaC8H12F3N3O4
Molecular Weight271.19 g/mol
Exact Mass271.08
IUPAC Name1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1nc(CCN)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11N3O2.C2HF3O2/c1-4(10)6-8-5(2-3-7)9-11-6;3-2(4,5)1(6)7/h4,10H,2-3,7H2,1H3;(H,6,7)
InChIKeyCDGOQPHBNHRUMA-UHFFFAOYSA-N
XLogP0.26
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid (CID 68755160) is 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1nc(CCN)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is CDGOQPHBNHRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2.C2HF3O2/c1-4(10)6-8-5(2-3-7)9-11-6;3-2(4,5)1(6)7/h4,10H,2-3,7H2,1H3;(H,6,7).
What are the key properties of 1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 271.19 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 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]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68755160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).