3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid

C19H23F3N2O4 — CID 118743842

About 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118743842) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 118743842
• Molecular Formula: C19H23F3N2O4
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.16
• IUPAC Name: 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: COC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N2O2.C2HF3O2/c1-20-16-10-17(21-13-16)5-7-19(8-6-17)12-15-4-2-3-14(9-15)11-18;3-2(4,5)1(6)7/h2-4,9,16H,5-8,10,12-13H2,1H3;(H,6,7)
• InChIKey: BEFOAKSGSKGCKQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 118743842) is 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid is COC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is BEFOAKSGSKGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C2HF3O2/c1-20-16-10-17(21-13-16)5-7-19(8-6-17)12-15-4-2-3-14(9-15)11-18;3-2(4,5)1(6)7/h2-4,9,16H,5-8,10,12-13H2,1H3;(H,6,7).

What are the key properties of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 400.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).