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1146615-86-2 molecular structure
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3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine

ChemBase ID: 42809
Molecular Formular: C8H4BrF3N2
Molecular Mass: 265.0299696
Monoisotopic Mass: 263.9509948
SMILES and InChIs

SMILES:
n12c(ncc2Br)ccc(c1)C(F)(F)F
Canonical SMILES:
FC(c1ccc2n(c1)c(Br)cn2)(F)F
InChI:
InChI=1S/C8H4BrF3N2/c9-6-3-13-7-2-1-5(4-14(6)7)8(10,11)12/h1-4H
InChIKey:
YZGMUNVIHIZITF-UHFFFAOYSA-N

Cite this record

CBID:42809 http://www.chembase.cn/molecule-42809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine
IUPAC Traditional name
3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine
Synonyms
3-Bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CAS Number
1146615-86-2
MDL Number
MFCD12827771
PubChem SID
162047572
PubChem CID
45588228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8671043  LogD (pH = 7.4) 2.1022184 
Log P 2.106506  Molar Refractivity 49.3149 cm3
Polarizability 17.73243 Å3 Polar Surface Area 17.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59 - 60 °C expand Show data source
59-60°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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