2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride

C8H13ClF3N3O — CID 68753793

IUPAC2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride
SMILESCC(CC(F)(F)F)c1nc(CCN)no1.Cl
InChIInChI=1S/C8H12F3N3O.ClH/c1-5(4-8(9,10)11)7-13-6(2-3-12)14-15-7;/h5H,2-4,12H2,1H3;1H
InChIKeyCMVHZQFOHFJNIU-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.05
Rot. Bonds4

About 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride

2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride (PubChem CID 68753793) has the molecular formula C8H13ClF3N3O and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride
PubChem CID68753793
Molecular FormulaC8H13ClF3N3O
Molecular Weight259.66 g/mol
Exact Mass259.07
IUPAC Name2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride
SMILESCC(CC(F)(F)F)c1nc(CCN)no1.Cl
InChIInChI=1S/C8H12F3N3O.ClH/c1-5(4-8(9,10)11)7-13-6(2-3-12)14-15-7;/h5H,2-4,12H2,1H3;1H
InChIKeyCMVHZQFOHFJNIU-UHFFFAOYSA-N
XLogP2.05
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride (CID 68753793) is 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride is CC(CC(F)(F)F)c1nc(CCN)no1.Cl.
What is the InChIKey of 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
The InChIKey is CMVHZQFOHFJNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O.ClH/c1-5(4-8(9,10)11)7-13-6(2-3-12)14-15-7;/h5H,2-4,12H2,1H3;1H.
What are the key properties of 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride?
2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride has a molecular weight of 259.66 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 68753793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).