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5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride

C13H16ClF3N4O — CID 154918181

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride
SMILESCC(C)(N)c1nnc(NCc2ccccc2C(F)(F)F)o1.Cl
InChIInChI=1S/C13H15F3N4O.ClH/c1-12(2,17)10-19-20-11(21-10)18-7-8-5-3-4-6-9(8)13(14,15)16;/h3-6H,7,17H2,1-2H3,(H,18,20);1H
InChIKeyCZSLFRDUAFMMEZ-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.32
Rot. Bonds4

About 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride

5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride (PubChem CID 154918181) has the molecular formula C13H16ClF3N4O and a molecular weight of 336.75 g/mol. Its IUPAC name is 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride
PubChem CID154918181
Molecular FormulaC13H16ClF3N4O
Molecular Weight336.75 g/mol
Exact Mass336.10
IUPAC Name5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride
SMILESCC(C)(N)c1nnc(NCc2ccccc2C(F)(F)F)o1.Cl
InChIInChI=1S/C13H15F3N4O.ClH/c1-12(2,17)10-19-20-11(21-10)18-7-8-5-3-4-6-9(8)13(14,15)16;/h3-6H,7,17H2,1-2H3,(H,18,20);1H
InChIKeyCZSLFRDUAFMMEZ-UHFFFAOYSA-N
XLogP3.32
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride?
The IUPAC name of 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride (CID 154918181) is 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride?
The canonical SMILES for 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride is CC(C)(N)c1nnc(NCc2ccccc2C(F)(F)F)o1.Cl.
What is the InChIKey of 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride?
The InChIKey is CZSLFRDUAFMMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O.ClH/c1-12(2,17)10-19-20-11(21-10)18-7-8-5-3-4-6-9(8)13(14,15)16;/h3-6H,7,17H2,1-2H3,(H,18,20);1H.
What are the key properties of 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride?
5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride has a molecular weight of 336.75 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride is sourced from PubChem (CID 154918181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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