3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H25F4NO4 — CID 118742390

About 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742390) has the molecular formula C19H25F4NO4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 118742390
• Molecular Formula: C19H25F4NO4
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.17
• IUPAC Name: 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: CCOC1COC2(CCN(Cc3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24FNO2.C2HF3O2/c1-2-20-16-11-17(21-13-16)7-9-19(10-8-17)12-14-3-5-15(18)6-4-14;3-2(4,5)1(6)7/h3-6,16H,2,7-13H2,1H3;(H,6,7)
• InChIKey: IBAWKWMKLZRTOP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742390) is 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(Cc3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is IBAWKWMKLZRTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2.C2HF3O2/c1-2-20-16-11-17(21-13-16)7-9-19(10-8-17)12-14-3-5-15(18)6-4-14;3-2(4,5)1(6)7/h3-6,16H,2,7-13H2,1H3;(H,6,7).

What are the key properties of 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 407.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).