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175203-82-4 molecular structure
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ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate

ChemBase ID: 9815
Molecular Formular: C12H10F3NO3
Molecular Mass: 273.2079096
Monoisotopic Mass: 273.06127785
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cc([nH]2)C(=O)OCC)OC(F)(F)F
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)ccc(c2)OC(F)(F)F
InChI:
InChI=1S/C12H10F3NO3/c1-2-18-11(17)10-6-7-5-8(19-12(13,14)15)3-4-9(7)16-10/h3-6,16H,2H2,1H3
InChIKey:
LLGKTDNPBIFJKJ-UHFFFAOYSA-N

Cite this record

CBID:9815 http://www.chembase.cn/molecule-9815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate
Synonyms
Ethyl 5-(trifluoromethoxy)indole-2-carboxylate
Ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate 97%
CAS Number
175203-82-4
MDL Number
MFCD00219837
PubChem SID
160973122
PubChem CID
2737230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.37325  H Acceptors
H Donor LogD (pH = 5.5) 3.7834048 
LogD (pH = 7.4) 3.783365  Log P 3.7834055 
Molar Refractivity 56.8662 cm3 Polarizability 23.643639 Å3
Polar Surface Area 51.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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