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

C19H24ClF3N2O4 — CID 118742226

IUPAC(3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O2.C2HF3O2/c1-19(2)15-11-17(22-12-15)6-8-20(9-7-17)16(21)13-4-3-5-14(18)10-13;3-2(4,5)1(6)7/h3-5,10,15H,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyIWUWRXBDZKLSRB-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.30
Rot. Bonds2

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

(3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742226) has the molecular formula C19H24ClF3N2O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118742226
Molecular FormulaC19H24ClF3N2O4
Molecular Weight436.86 g/mol
Exact Mass436.14
IUPAC Name(3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O2.C2HF3O2/c1-19(2)15-11-17(22-12-15)6-8-20(9-7-17)16(21)13-4-3-5-14(18)10-13;3-2(4,5)1(6)7/h3-5,10,15H,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyIWUWRXBDZKLSRB-UHFFFAOYSA-N
XLogP3.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742226) is (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is CN(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-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IWUWRXBDZKLSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2.C2HF3O2/c1-19(2)15-11-17(22-12-15)6-8-20(9-7-17)16(21)13-4-3-5-14(18)10-13;3-2(4,5)1(6)7/h3-5,10,15H,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.86 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).