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122019-71-0 molecular structure
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ethyl 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

ChemBase ID: 813857
Molecular Formular: C7H6F3NO3
Molecular Mass: 209.1226496
Monoisotopic Mass: 209.02997772
SMILES and InChIs

SMILES:
o1cnc(c1C(F)(F)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ncoc1C(F)(F)F
InChI:
InChI=1S/C7H6F3NO3/c1-2-13-6(12)4-5(7(8,9)10)14-3-11-4/h3H,2H2,1H3
InChIKey:
VHEJZKRMHIXKDC-UHFFFAOYSA-N

Cite this record

CBID:813857 http://www.chembase.cn/molecule-813857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
Synonyms
ethyl 5-(trifluoromethyl)oxazole-4-carboxylate
CAS Number
122019-71-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35961 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35961 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.259122  LogD (pH = 7.4) 1.259122 
Log P 1.259122  Molar Refractivity 39.0205 cm3
Polarizability 14.277853 Å3 Polar Surface Area 52.33 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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