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

C13H11BrClF3N2O2 — CID 118604454

IUPAC6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESO=C1NC2(CCCCC2C(F)(F)F)n2c1c(Cl)cc(Br)c2=O
InChIInChI=1S/C13H11BrClF3N2O2/c14-6-5-7(15)9-10(21)19-12(20(9)11(6)22)4-2-1-3-8(12)13(16,17)18/h5,8H,1-4H2,(H,19,21)
InChIKeyUYOAKNVUFGIGKP-UHFFFAOYSA-N
MW399.59 g/mol
LogP3.41
Rot. Bonds

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

6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 118604454) has the molecular formula C13H11BrClF3N2O2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID118604454
Molecular FormulaC13H11BrClF3N2O2
Molecular Weight399.59 g/mol
Exact Mass397.96
IUPAC Name6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESO=C1NC2(CCCCC2C(F)(F)F)n2c1c(Cl)cc(Br)c2=O
InChIInChI=1S/C13H11BrClF3N2O2/c14-6-5-7(15)9-10(21)19-12(20(9)11(6)22)4-2-1-3-8(12)13(16,17)18/h5,8H,1-4H2,(H,19,21)
InChIKeyUYOAKNVUFGIGKP-UHFFFAOYSA-N
XLogP3.41
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 118604454) is 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is O=C1NC2(CCCCC2C(F)(F)F)n2c1c(Cl)cc(Br)c2=O.
What is the InChIKey of 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is UYOAKNVUFGIGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF3N2O2/c14-6-5-7(15)9-10(21)19-12(20(9)11(6)22)4-2-1-3-8(12)13(16,17)18/h5,8H,1-4H2,(H,19,21).
What are the key properties of 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 399.59 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 118604454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).