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

C17H16BrF4NO2 — CID 67375615

IUPAC3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1c(F)cc(Br)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H16BrF4NO2/c1-8-11(6-10(18)7-12(8)19)13-14(24)16(23-15(13)25)4-2-9(3-5-16)17(20,21)22/h6-7,9,24H,2-5H2,1H3,(H,23,25)
InChIKeyQXFWETIIJAEHKL-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.79
Rot. Bonds1

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

3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67375615) has the molecular formula C17H16BrF4NO2 and a molecular weight of 422.22 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67375615
Molecular FormulaC17H16BrF4NO2
Molecular Weight422.22 g/mol
Exact Mass421.03
IUPAC Name3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1c(F)cc(Br)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H16BrF4NO2/c1-8-11(6-10(18)7-12(8)19)13-14(24)16(23-15(13)25)4-2-9(3-5-16)17(20,21)22/h6-7,9,24H,2-5H2,1H3,(H,23,25)
InChIKeyQXFWETIIJAEHKL-UHFFFAOYSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67375615) is 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1c(F)cc(Br)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is QXFWETIIJAEHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4NO2/c1-8-11(6-10(18)7-12(8)19)13-14(24)16(23-15(13)25)4-2-9(3-5-16)17(20,21)22/h6-7,9,24H,2-5H2,1H3,(H,23,25).
What are the key properties of 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 422.22 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67375615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).