3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid

C20H25F3N2O4 — CID 118742392

IUPAC3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.C2HF3O2/c1-2-21-17-11-18(22-14-17)6-8-20(9-7-18)13-16-5-3-4-15(10-16)12-19;3-2(4,5)1(6)7/h3-5,10,17H,2,6-9,11,13-14H2,1H3;(H,6,7)
InChIKeyHGBAHWBTKLSTJH-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.35
Rot. Bonds4

About 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118742392) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID118742392
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.C2HF3O2/c1-2-21-17-11-18(22-14-17)6-8-20(9-7-18)13-16-5-3-4-15(10-16)12-19;3-2(4,5)1(6)7/h3-5,10,17H,2,6-9,11,13-14H2,1H3;(H,6,7)
InChIKeyHGBAHWBTKLSTJH-UHFFFAOYSA-N
XLogP3.35
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(3-Ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 118742393
3-[(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 118743843
3-Ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742390
8-[(3,4-Dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742395
3-Ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742397
3-[(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118743842
8-[(2-Fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743844
3-Methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743848
3-Ethoxy-8-[(3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743997
4-(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 118744933
3-[[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118746863
3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022662

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 118742392) is 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HGBAHWBTKLSTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C2HF3O2/c1-2-21-17-11-18(22-14-17)6-8-20(9-7-18)13-16-5-3-4-15(10-16)12-19;3-2(4,5)1(6)7/h3-5,10,17H,2,6-9,11,13-14H2,1H3;(H,6,7).
What are the key properties of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 414.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).