2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C21H27F4NO4S — CID 155859653

About 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155859653) has the molecular formula C21H27F4NO4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155859653
• Molecular Formula: C21H27F4NO4S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: Fc1cccc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26FNO2S.C2HF3O2/c20-17-3-1-2-16(8-17)10-21-13-19(14-21)9-18(12-24-19)23-11-15-4-6-22-7-5-15;3-2(4,5)1(6)7/h1-3,8,15,18H,4-7,9-14H2;(H,6,7)
• InChIKey: SEALRDLFRAQVPD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155859653) is 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1cccc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is SEALRDLFRAQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2S.C2HF3O2/c20-17-3-1-2-16(8-17)10-21-13-19(14-21)9-18(12-24-19)23-11-15-4-6-22-7-5-15;3-2(4,5)1(6)7/h1-3,8,15,18H,4-7,9-14H2;(H,6,7).

What are the key properties of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 465.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).