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

C11H11ClF3N3O2 — CID 175481308

IUPAC2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESCl.NCCc1nc(-c2ccccc2OC(F)(F)F)no1
InChIInChI=1S/C11H10F3N3O2.ClH/c12-11(13,14)18-8-4-2-1-3-7(8)10-16-9(5-6-15)19-17-10;/h1-4H,5-6,15H2;1H
InChIKeyNGUJDLDXSYACCB-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.56
Rot. Bonds4

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

2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (PubChem CID 175481308) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
PubChem CID175481308
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Name2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESCl.NCCc1nc(-c2ccccc2OC(F)(F)F)no1
InChIInChI=1S/C11H10F3N3O2.ClH/c12-11(13,14)18-8-4-2-1-3-7(8)10-16-9(5-6-15)19-17-10;/h1-4H,5-6,15H2;1H
InChIKeyNGUJDLDXSYACCB-UHFFFAOYSA-N
XLogP2.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (CID 175481308) is 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is Cl.NCCc1nc(-c2ccccc2OC(F)(F)F)no1.
What is the InChIKey of 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The InChIKey is NGUJDLDXSYACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2.ClH/c12-11(13,14)18-8-4-2-1-3-7(8)10-16-9(5-6-15)19-17-10;/h1-4H,5-6,15H2;1H.
What are the key properties of 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride has a molecular weight of 309.68 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is sourced from PubChem (CID 175481308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).