8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H30F3NO4 — CID 118742395

IUPAC8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3ccc(C)c(C)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-4-21-18-12-19(22-14-18)7-9-20(10-8-19)13-17-6-5-15(2)16(3)11-17;3-2(4,5)1(6)7/h5-6,11,18H,4,7-10,12-14H2,1-3H3;(H,6,7)
InChIKeyMYENBCBQBPSRDK-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.10
Rot. Bonds4

About 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742395) has the molecular formula C21H30F3NO4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742395
Molecular FormulaC21H30F3NO4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Name8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3ccc(C)c(C)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-4-21-18-12-19(22-14-18)7-9-20(10-8-19)13-17-6-5-15(2)16(3)11-17;3-2(4,5)1(6)7/h5-6,11,18H,4,7-10,12-14H2,1-3H3;(H,6,7)
InChIKeyMYENBCBQBPSRDK-UHFFFAOYSA-N
XLogP4.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-[(3,4-Dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane
CID 118742396
3-Methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 118743849
3-Ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742390
3-[(3-Ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118742392
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-Methyl-9-[2-methyl-5-(trifluoromethyl)benzyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135098214
2-[(2,5-Dimethylphenyl)methyl]-8-(methoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155823580
2-[(2,5-Dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155826424

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742395) is 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(Cc3ccc(C)c(C)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is MYENBCBQBPSRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.C2HF3O2/c1-4-21-18-12-19(22-14-18)7-9-20(10-8-19)13-17-6-5-15(2)16(3)11-17;3-2(4,5)1(6)7/h5-6,11,18H,4,7-10,12-14H2,1-3H3;(H,6,7).
What are the key properties of 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 417.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).