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149125-30-4 molecular structure
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7-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 293426
Molecular Formular: C9H4F3NO3
Molecular Mass: 231.1281696
Monoisotopic Mass: 231.01432765
SMILES and InChIs

SMILES:
O=C1Nc2c(cccc2OC(F)(F)F)C1=O
Canonical SMILES:
O=C1C(=O)Nc2c1cccc2OC(F)(F)F
InChI:
InChI=1S/C9H4F3NO3/c10-9(11,12)16-5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
InChIKey:
JDVUYYNGNVYMKQ-UHFFFAOYSA-N

Cite this record

CBID:293426 http://www.chembase.cn/molecule-293426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
7-(trifluoromethoxy)-1H-indole-2,3-dione
Synonyms
7-TRIFLUOROMETHOXY-ISATIN
7-Trifluoromethoxyisatin
CAS Number
149125-30-4
PubChem SID
180678957
PubChem CID
16099928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16099928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.189297  H Acceptors
H Donor LogD (pH = 5.5) 3.0318122 
LogD (pH = 7.4) 2.9707842  Log P 3.0326552 
Molar Refractivity 43.5453 cm3 Polarizability 16.7475 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
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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