(3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C20H26ClF3N2O4 — CID 118742221

IUPAC(3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-3-20(2)16-12-18(23-13-16)7-9-21(10-8-18)17(22)14-5-4-6-15(19)11-14;3-2(4,5)1(6)7/h4-6,11,16H,3,7-10,12-13H2,1-2H3;(H,6,7)
InChIKeyKJOWYGGRBODJSW-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.69
Rot. Bonds3

About (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742221) has the molecular formula C20H26ClF3N2O4 and a molecular weight of 450.89 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118742221
Molecular FormulaC20H26ClF3N2O4
Molecular Weight450.89 g/mol
Exact Mass450.15
IUPAC Name(3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-3-20(2)16-12-18(23-13-16)7-9-21(10-8-18)17(22)14-5-4-6-15(19)11-14;3-2(4,5)1(6)7/h4-6,11,16H,3,7-10,12-13H2,1-2H3;(H,6,7)
InChIKeyKJOWYGGRBODJSW-UHFFFAOYSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742221) is (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is CCN(C)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KJOWYGGRBODJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2.C2HF3O2/c1-3-20(2)16-12-18(23-13-16)7-9-21(10-8-18)17(22)14-5-4-6-15(19)11-14;3-2(4,5)1(6)7/h4-6,11,16H,3,7-10,12-13H2,1-2H3;(H,6,7).
What are the key properties of (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.89 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).