3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione

C18H18Cl2F3NO3 — CID 68574384

IUPAC3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Cl)cc(Cl)c1C1C(=O)NC2(CCC(OCC(F)(F)F)CC2)C1=O
InChIInChI=1S/C18H18Cl2F3NO3/c1-9-6-10(19)7-12(20)13(9)14-15(25)17(24-16(14)26)4-2-11(3-5-17)27-8-18(21,22)23/h6-7,11,14H,2-5,8H2,1H3,(H,24,26)
InChIKeyPQKPGWYEWRDUCX-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.34
Rot. Bonds3

About 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione

3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 68574384) has the molecular formula C18H18Cl2F3NO3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione
PubChem CID68574384
Molecular FormulaC18H18Cl2F3NO3
Molecular Weight424.25 g/mol
Exact Mass423.06
IUPAC Name3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Cl)cc(Cl)c1C1C(=O)NC2(CCC(OCC(F)(F)F)CC2)C1=O
InChIInChI=1S/C18H18Cl2F3NO3/c1-9-6-10(19)7-12(20)13(9)14-15(25)17(24-16(14)26)4-2-11(3-5-17)27-8-18(21,22)23/h6-7,11,14H,2-5,8H2,1H3,(H,24,26)
InChIKeyPQKPGWYEWRDUCX-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione (CID 68574384) is 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione is Cc1cc(Cl)cc(Cl)c1C1C(=O)NC2(CCC(OCC(F)(F)F)CC2)C1=O.
What is the InChIKey of 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is PQKPGWYEWRDUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3NO3/c1-9-6-10(19)7-12(20)13(9)14-15(25)17(24-16(14)26)4-2-11(3-5-17)27-8-18(21,22)23/h6-7,11,14H,2-5,8H2,1H3,(H,24,26).
What are the key properties of 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione?
3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 424.25 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-methylphenyl)-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 68574384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).