(5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C16H17ClF3N3O — CID 137181372

About (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

(5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137181372) has the molecular formula C16H17ClF3N3O and a molecular weight of 359.78 g/mol. Its IUPAC name is (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

• Compound Name: (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
• PubChem CID: 137181372
• Molecular Formula: C16H17ClF3N3O
• Molecular Weight: 359.78 g/mol
• Exact Mass: 359.10
• IUPAC Name: (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
• SMILES: FC(F)(F)c1ccc(/N=C2/C[C@@]3(CN4CCC3CC4)ON2)cc1Cl
• InChI: InChI=1S/C16H17ClF3N3O/c17-13-7-11(1-2-12(13)16(18,19)20)21-14-8-15(24-22-14)9-23-5-3-10(15)4-6-23/h1-2,7,10H,3-6,8-9H2,(H,21,22)/t15-/m0/s1
• InChIKey: DGPCYVWJRQZOGA-HNNXBMFYSA-N
• XLogP: 3.78
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?

The IUPAC name of (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137181372) is (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

What is the SMILES notation for (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?

The canonical SMILES for (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is FC(F)(F)c1ccc(/N=C2/C[C@@]3(CN4CCC3CC4)ON2)cc1Cl.

What is the InChIKey of (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?

The InChIKey is DGPCYVWJRQZOGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O/c17-13-7-11(1-2-12(13)16(18,19)20)21-14-8-15(24-22-14)9-23-5-3-10(15)4-6-23/h1-2,7,10H,3-6,8-9H2,(H,21,22)/t15-/m0/s1.

What are the key properties of (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?

(5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 359.78 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).