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33468-85-8 molecular structure
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2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

ChemBase ID: 98538
Molecular Formular: C9H6F3N3
Molecular Mass: 213.1592496
Monoisotopic Mass: 213.05138187
SMILES and InChIs

SMILES:
n1c(cccc1)c1nc(c[nH]1)C(F)(F)F
Canonical SMILES:
FC(c1c[nH]c(n1)c1ccccn1)(F)F
InChI:
InChI=1S/C9H6F3N3/c10-9(11,12)7-5-14-8(15-7)6-3-1-2-4-13-6/h1-5H,(H,14,15)
InChIKey:
ACCRSQMCIQOKCB-UHFFFAOYSA-N

Cite this record

CBID:98538 http://www.chembase.cn/molecule-98538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
IUPAC Traditional name
2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
Synonyms
2-(2-pyridyl)-4-trifluoromethylimidazole
2-Pyridin-2-yl-4-(trifluoromethyl)-1H-imidazole
2-[4-(Trifluoromethyl)-1H-imidazol-2-yl]pyridine
CAS Number
33468-85-8
PubChem SID
162105181
PubChem CID
38372318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 38372318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.80502  H Acceptors
H Donor LogD (pH = 5.5) 2.3113785 
LogD (pH = 7.4) 2.3097804  Log P 2.3114228 
Molar Refractivity 57.1872 cm3 Polarizability 17.674883 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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