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

C18H19BrF3NO3 — CID 67374140

IUPAC3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(Br)c(C)c1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C18H19BrF3NO3/c1-9-3-4-11(19)10(2)12(9)13-14(24)16(23-15(13)25)5-7-17(26,8-6-16)18(20,21)22/h3-4,24,26H,5-8H2,1-2H3,(H,23,25)
InChIKeyFUCDXYAOORUFKG-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.07
Rot. Bonds1

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

3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67374140) has the molecular formula C18H19BrF3NO3 and a molecular weight of 434.25 g/mol. Its IUPAC name is 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67374140
Molecular FormulaC18H19BrF3NO3
Molecular Weight434.25 g/mol
Exact Mass433.05
IUPAC Name3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(Br)c(C)c1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C18H19BrF3NO3/c1-9-3-4-11(19)10(2)12(9)13-14(24)16(23-15(13)25)5-7-17(26,8-6-16)18(20,21)22/h3-4,24,26H,5-8H2,1-2H3,(H,23,25)
InChIKeyFUCDXYAOORUFKG-UHFFFAOYSA-N
XLogP4.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67374140) is 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(Br)c(C)c1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is FUCDXYAOORUFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3NO3/c1-9-3-4-11(19)10(2)12(9)13-14(24)16(23-15(13)25)5-7-17(26,8-6-16)18(20,21)22/h3-4,24,26H,5-8H2,1-2H3,(H,23,25).
What are the key properties of 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 434.25 g/mol, XLogP of 4.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-dimethylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67374140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).