6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C12H10BrF3N2O2 — CID 177320996

IUPAC6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESO=C1NC2(CCC(F)(F)CC2)n2c1c(F)cc(Br)c2=O
InChIInChI=1S/C12H10BrF3N2O2/c13-6-5-7(14)8-9(19)17-12(18(8)10(6)20)3-1-11(15,16)2-4-12/h5H,1-4H2,(H,17,19)
InChIKeyLCAMCJFUDRXKFI-UHFFFAOYSA-N
MW351.12 g/mol
LogP2.36
Rot. Bonds

About 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 177320996) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID177320996
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESO=C1NC2(CCC(F)(F)CC2)n2c1c(F)cc(Br)c2=O
InChIInChI=1S/C12H10BrF3N2O2/c13-6-5-7(14)8-9(19)17-12(18(8)10(6)20)3-1-11(15,16)2-4-12/h5H,1-4H2,(H,17,19)
InChIKeyLCAMCJFUDRXKFI-UHFFFAOYSA-N
XLogP2.36
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 177320996) is 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is O=C1NC2(CCC(F)(F)CC2)n2c1c(F)cc(Br)c2=O.
What is the InChIKey of 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is LCAMCJFUDRXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c13-6-5-7(14)8-9(19)17-12(18(8)10(6)20)3-1-11(15,16)2-4-12/h5H,1-4H2,(H,17,19).
What are the key properties of 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 351.12 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4',4',8-trifluorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 177320996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).