1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

C18H22F4N2O5 — CID 155865636

About 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155865636) has the molecular formula C18H22F4N2O5 and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155865636
• Molecular Formula: C18H22F4N2O5
• Molecular Weight: 422.38 g/mol
• Exact Mass: 422.15
• IUPAC Name: 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCC(=O)N1CC2(C1)OCCC2COc1ncccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21FN2O3.C2HF3O2/c1-2-4-14(20)19-10-16(11-19)12(6-8-22-16)9-21-15-13(17)5-3-7-18-15;3-2(4,5)1(6)7/h3,5,7,12H,2,4,6,8-11H2,1H3;(H,6,7)
• InChIKey: DBFPJRNUUUGDCG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.38
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155865636) is 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCCC(=O)N1CC2(C1)OCCC2COc1ncccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is DBFPJRNUUUGDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3.C2HF3O2/c1-2-4-14(20)19-10-16(11-19)12(6-8-22-16)9-21-15-13(17)5-3-7-18-15;3-2(4,5)1(6)7/h3,5,7,12H,2,4,6,8-11H2,1H3;(H,6,7).

What are the key properties of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).