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

C17H16BrF4NO3 — CID 67375180

IUPAC3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(F)c(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H16BrF4NO3/c1-8-6-11(19)10(18)7-9(8)12-13(24)15(23-14(12)25)2-4-16(26,5-3-15)17(20,21)22/h6-7,24,26H,2-5H2,1H3,(H,23,25)
InChIKeyRWQLDEFJKGVHMT-UHFFFAOYSA-N
MW438.22 g/mol
LogP3.90
Rot. Bonds1

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

3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67375180) has the molecular formula C17H16BrF4NO3 and a molecular weight of 438.22 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67375180
Molecular FormulaC17H16BrF4NO3
Molecular Weight438.22 g/mol
Exact Mass437.02
IUPAC Name3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(F)c(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H16BrF4NO3/c1-8-6-11(19)10(18)7-9(8)12-13(24)15(23-14(12)25)2-4-16(26,5-3-15)17(20,21)22/h6-7,24,26H,2-5H2,1H3,(H,23,25)
InChIKeyRWQLDEFJKGVHMT-UHFFFAOYSA-N
XLogP3.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67375180) is 3-(5-bromo-4-fluoro-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-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(F)c(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is RWQLDEFJKGVHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4NO3/c1-8-6-11(19)10(18)7-9(8)12-13(24)15(23-14(12)25)2-4-16(26,5-3-15)17(20,21)22/h6-7,24,26H,2-5H2,1H3,(H,23,25).
What are the key properties of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 438.22 g/mol, XLogP of 3.90, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67375180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).