3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride

C₉H₁₀ClF₃N₂O — CID 155894634

About 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride

3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride (PubChem CID 155894634) has the molecular formula C₉H₁₀ClF₃N₂O and a molecular weight of 254.64 g/mol. Its IUPAC name is 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride
• PubChem CID: 155894634
• Molecular Formula: C₉H₁₀ClF₃N₂O
• Molecular Weight: 254.64 g/mol
• Exact Mass: 254.04
• IUPAC Name: 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride
• SMILES: Cl.FC(F)(F)c1cc(C23CNCC2C3)no1
• InChI: InChI=1S/C9H9F3N2O.ClH/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;/h1,5,13H,2-4H2;1H
• InChIKey: YGEKOGFWARKISK-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 38.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.64
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?

The IUPAC name of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride (CID 155894634) is 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride.

What is the SMILES notation for 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?

The canonical SMILES for 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride is Cl.FC(F)(F)c1cc(C23CNCC2C3)no1.

What is the InChIKey of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?

The InChIKey is YGEKOGFWARKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O.ClH/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;/h1,5,13H,2-4H2;1H.

What are the key properties of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?

3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride has a molecular weight of 254.64 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;hydrochloride is sourced from PubChem (CID 155894634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155894634 — identifiers, structure, computed properties (public domain)

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