6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C15H14BrF5N2O2 — CID 142402592

IUPAC6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Br)c(=O)n2c1C(=O)NC21CCC(C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H14BrF5N2O2/c1-7-6-9(16)12(25)23-10(7)11(24)22-13(23)4-2-8(3-5-13)14(17,18)15(19,20)21/h6,8H,2-5H2,1H3,(H,22,24)
InChIKeyBMCHLZNIYPAWLI-UHFFFAOYSA-N
MW429.18 g/mol
LogP3.70
Rot. Bonds1

About 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 142402592) has the molecular formula C15H14BrF5N2O2 and a molecular weight of 429.18 g/mol. Its IUPAC name is 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID142402592
Molecular FormulaC15H14BrF5N2O2
Molecular Weight429.18 g/mol
Exact Mass428.02
IUPAC Name6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Br)c(=O)n2c1C(=O)NC21CCC(C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H14BrF5N2O2/c1-7-6-9(16)12(25)23-10(7)11(24)22-13(23)4-2-8(3-5-13)14(17,18)15(19,20)21/h6,8H,2-5H2,1H3,(H,22,24)
InChIKeyBMCHLZNIYPAWLI-UHFFFAOYSA-N
XLogP3.70
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 142402592) is 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(Br)c(=O)n2c1C(=O)NC21CCC(C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is BMCHLZNIYPAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF5N2O2/c1-7-6-9(16)12(25)23-10(7)11(24)22-13(23)4-2-8(3-5-13)14(17,18)15(19,20)21/h6,8H,2-5H2,1H3,(H,22,24).
What are the key properties of 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 429.18 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methyl-4'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 142402592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).