2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H26F4N2O5 — CID 118744956

IUPAC2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1COC2(CCN(c3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c1-20(2)17(22)13-23-16-11-18(24-12-16)6-8-21(9-7-18)15-5-3-4-14(19)10-15;3-2(4,5)1(6)7/h3-5,10,16H,6-9,11-13H2,1-2H3;(H,6,7)
InChIKeyMDHZJVHJHXAGBY-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.69
Rot. Bonds4

About 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744956) has the molecular formula C20H26F4N2O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744956
Molecular FormulaC20H26F4N2O5
Molecular Weight450.43 g/mol
Exact Mass450.18
IUPAC Name2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1COC2(CCN(c3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c1-20(2)17(22)13-23-16-11-18(24-12-16)6-8-21(9-7-18)15-5-3-4-14(19)10-15;3-2(4,5)1(6)7/h3-5,10,16H,6-9,11-13H2,1-2H3;(H,6,7)
InChIKeyMDHZJVHJHXAGBY-UHFFFAOYSA-N
XLogP2.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 118744956) is 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1COC2(CCN(c3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MDHZJVHJHXAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3.C2HF3O2/c1-20(2)17(22)13-23-16-11-18(24-12-16)6-8-21(9-7-18)15-5-3-4-14(19)10-15;3-2(4,5)1(6)7/h3-5,10,16H,6-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).