4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid

C20H25F3N2O4 — CID 155856590

IUPAC4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOCCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.C2HF3O2/c1-21-11-6-16-12-18(22-14-16)7-9-20(10-8-18)17-4-2-15(13-19)3-5-17;3-2(4,5)1(6)7/h2-5,16H,6-12,14H2,1H3;(H,6,7)
InChIKeyWHGHSUMFLIZZIT-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.60
Rot. Bonds4

About 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid

4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155856590) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155856590
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOCCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2.C2HF3O2/c1-21-11-6-16-12-18(22-14-16)7-9-20(10-8-18)17-4-2-15(13-19)3-5-17;3-2(4,5)1(6)7/h2-5,16H,6-12,14H2,1H3;(H,6,7)
InChIKeyWHGHSUMFLIZZIT-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(2-methoxyethyl)-7-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155856398
[(3R)-3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 97394793
[(3S)-3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 97394794
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155835721
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 118744571
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile
CID 124520491
4-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]benzonitrile
CID 97396283
cyclopentyl-[(3S)-3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97487110
3-(2-methoxyethyl)-8-pyrazin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 134078912
1-(4-cyanophenyl)-4-(methylamino)piperidine-4-carboxylic acid
CID 117011987
1-(4-cyanophenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126259

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155856590) is 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid is COCCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WHGHSUMFLIZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C2HF3O2/c1-21-11-6-16-12-18(22-14-16)7-9-20(10-8-18)17-4-2-15(13-19)3-5-17;3-2(4,5)1(6)7/h2-5,16H,6-12,14H2,1H3;(H,6,7).
What are the key properties of 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 414.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).