3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one

C19H21BrF3NO3 — CID 70833952

IUPAC3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)cc(C)c1C1=C(O)C2(CCC(OCC(F)(F)F)CC2)NC1=O
InChIInChI=1S/C19H21BrF3NO3/c1-10-7-12(20)8-11(2)14(10)15-16(25)18(24-17(15)26)5-3-13(4-6-18)27-9-19(21,22)23/h7-8,13,25H,3-6,9H2,1-2H3,(H,24,26)
InChIKeyYLKNRZCQUDDOTN-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.73
Rot. Bonds3

About 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one

3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 70833952) has the molecular formula C19H21BrF3NO3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID70833952
Molecular FormulaC19H21BrF3NO3
Molecular Weight448.28 g/mol
Exact Mass447.07
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)cc(C)c1C1=C(O)C2(CCC(OCC(F)(F)F)CC2)NC1=O
InChIInChI=1S/C19H21BrF3NO3/c1-10-7-12(20)8-11(2)14(10)15-16(25)18(24-17(15)26)5-3-13(4-6-18)27-9-19(21,22)23/h7-8,13,25H,3-6,9H2,1-2H3,(H,24,26)
InChIKeyYLKNRZCQUDDOTN-UHFFFAOYSA-N
XLogP4.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one (CID 70833952) is 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(Br)cc(C)c1C1=C(O)C2(CCC(OCC(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is YLKNRZCQUDDOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3NO3/c1-10-7-12(20)8-11(2)14(10)15-16(25)18(24-17(15)26)5-3-13(4-6-18)27-9-19(21,22)23/h7-8,13,25H,3-6,9H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one?
3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 448.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70833952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).