8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H29F7N2O5 — CID 155834191

About 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834191) has the molecular formula C22H29F7N2O5 and a molecular weight of 534.47 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834191
• Molecular Formula: C22H29F7N2O5
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.20
• IUPAC Name: 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CC2(CCN(Cc3cccc(F)c3)CC2)CN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27FN2O.2C2HF3O2/c1-20-14-18(11-17(20)13-22-2)6-8-21(9-7-18)12-15-4-3-5-16(19)10-15;2*3-2(4,5)1(6)7/h3-5,10,17H,6-9,11-14H2,1-2H3;2*(H,6,7)
• InChIKey: GFPUWBHVANHWOK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155834191) is 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3cccc(F)c3)CC2)CN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GFPUWBHVANHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O.2C2HF3O2/c1-20-14-18(11-17(20)13-22-2)6-8-21(9-7-18)12-15-4-3-5-16(19)10-15;2*3-2(4,5)1(6)7/h3-5,10,17H,6-9,11-14H2,1-2H3;2*(H,6,7).

What are the key properties of 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).