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

C18H17BrF5NO3 — CID 87375142

IUPAC3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C18H17BrF5NO3/c1-9-2-3-10(19)8-11(9)12-13(26)15(25-14(12)27)4-6-16(28,7-5-15)17(20,21)18(22,23)24/h2-3,8,26,28H,4-7H2,1H3,(H,25,27)
InChIKeyYWMXSFAJZSBRMG-UHFFFAOYSA-N
MW470.23 g/mol
LogP4.40
Rot. Bonds2

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

3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 87375142) has the molecular formula C18H17BrF5NO3 and a molecular weight of 470.23 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID87375142
Molecular FormulaC18H17BrF5NO3
Molecular Weight470.23 g/mol
Exact Mass469.03
IUPAC Name3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C18H17BrF5NO3/c1-9-2-3-10(19)8-11(9)12-13(26)15(25-14(12)27)4-6-16(28,7-5-15)17(20,21)18(22,23)24/h2-3,8,26,28H,4-7H2,1H3,(H,25,27)
InChIKeyYWMXSFAJZSBRMG-UHFFFAOYSA-N
XLogP4.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 87375142) is 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(Br)cc1C1=C(O)C2(CCC(O)(C(F)(F)C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is YWMXSFAJZSBRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF5NO3/c1-9-2-3-10(19)8-11(9)12-13(26)15(25-14(12)27)4-6-16(28,7-5-15)17(20,21)18(22,23)24/h2-3,8,26,28H,4-7H2,1H3,(H,25,27).
What are the key properties of 3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-2-methylphenyl)-4,8-dihydroxy-8-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 470.23 g/mol, XLogP of 4.40, 2 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-(1,1,2,2,2-pentafluoroethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 87375142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).