3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

C17H17BrF3NO3 — CID 67374574

IUPAC3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H17BrF3NO3/c1-9-2-3-10(18)8-11(9)12-13(23)15(22-14(12)24)4-6-16(25,7-5-15)17(19,20)21/h2-3,8,23,25H,4-7H2,1H3,(H,22,24)
InChIKeyJBFNTPLPCLZMHR-UHFFFAOYSA-N
MW420.23 g/mol
LogP3.76
Rot. Bonds1

About 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67374574) has the molecular formula C17H17BrF3NO3 and a molecular weight of 420.23 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67374574
Molecular FormulaC17H17BrF3NO3
Molecular Weight420.23 g/mol
Exact Mass419.03
IUPAC Name3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H17BrF3NO3/c1-9-2-3-10(18)8-11(9)12-13(23)15(22-14(12)24)4-6-16(25,7-5-15)17(19,20)21/h2-3,8,23,25H,4-7H2,1H3,(H,22,24)
InChIKeyJBFNTPLPCLZMHR-UHFFFAOYSA-N
XLogP3.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Bromo-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 67372915
3-(3-Bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 67374140
cis-(1S,2S)-1-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 67374882
11-(5-Bromo-4-fluoro-2-methylphenyl)-12-hydroxy-1,4-dioxa-9-azadispiro[4.2.4.2]tetradec-11-en-10-one
CID 67375167
3-(5-Bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 67375180
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 67375500
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
CID 67375580
3-(5-Bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 67375615
3-(3-Bromo-2,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 68271852
3-(5-Bromo-2-methylphenyl)-8,8-difluoro-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 68283132
3-(4-Bromo-2,6-dimethylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1-azaspiro[4.5]dec-3-en-2-one
CID 70833952
1-[[2-(5-Bromo-2-methylphenyl)acetyl]amino]-4-methoxy-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 71246152

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67374574) is 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is JBFNTPLPCLZMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO3/c1-9-2-3-10(18)8-11(9)12-13(23)15(22-14(12)24)4-6-16(25,7-5-15)17(19,20)21/h2-3,8,23,25H,4-7H2,1H3,(H,22,24).
What are the key properties of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 420.23 g/mol, XLogP of 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).