8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C21H21F7N2O7 — CID 155845906

About 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845906) has the molecular formula C21H21F7N2O7 and a molecular weight of 546.39 g/mol. Its IUPAC name is 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845906
• Molecular Formula: C21H21F7N2O7
• Molecular Weight: 546.39 g/mol
• Exact Mass: 546.12
• IUPAC Name: 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OC1CCOC2(C1)CN(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H19FN2O3.2C2HF3O2/c18-15-4-1-6-19-16(15)23-13-5-8-22-17(9-13)11-20(12-17)10-14-3-2-7-21-14;2*3-2(4,5)1(6)7/h1-4,6-7,13H,5,8-12H2;2*(H,6,7)
• InChIKey: AHXIQPCOHHALMN-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155845906) is 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1OC1CCOC2(C1)CN(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AHXIQPCOHHALMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3.2C2HF3O2/c18-15-4-1-6-19-16(15)23-13-5-8-22-17(9-13)11-20(12-17)10-14-3-2-7-21-14;2*3-2(4,5)1(6)7/h1-4,6-7,13H,5,8-12H2;2*(H,6,7).

What are the key properties of 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluoro-2-pyridinyl)oxy]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).