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885271-86-3 molecular structure
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2-[4-(trifluoromethoxy)phenyl]-1H-imidazole

ChemBase ID: 812993
Molecular Formular: C10H7F3N2O
Molecular Mass: 228.1705896
Monoisotopic Mass: 228.05104751
SMILES and InChIs

SMILES:
[nH]1c(ncc1)c1ccc(cc1)OC(F)(F)F
Canonical SMILES:
FC(Oc1ccc(cc1)c1[nH]ccn1)(F)F
InChI:
InChI=1S/C10H7F3N2O/c11-10(12,13)16-8-3-1-7(2-4-8)9-14-5-6-15-9/h1-6H,(H,14,15)
InChIKey:
CQPVUIDPCVCNCE-UHFFFAOYSA-N

Cite this record

CBID:812993 http://www.chembase.cn/molecule-812993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(trifluoromethoxy)phenyl]-1H-imidazole
IUPAC Traditional name
2-[4-(trifluoromethoxy)phenyl]-1H-imidazole
Synonyms
2-(4-TRIFLUOROMETHOXY-PHENYL)-1H-IMIDAZOLE
CAS Number
885271-86-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33804 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33804 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.709539  H Acceptors
H Donor LogD (pH = 5.5) 2.6137066 
LogD (pH = 7.4) 3.2778714  Log P 3.3106577 
Molar Refractivity 57.1847 cm3 Polarizability 19.239418 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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