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58457-64-0 molecular structure
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3-(trifluoromethyl)-1,2-dihydroquinoxalin-2-one

ChemBase ID: 252992
Molecular Formular: C9H5F3N2O
Molecular Mass: 214.1440096
Monoisotopic Mass: 214.03539745
SMILES and InChIs

SMILES:
c1(nc2c([nH]c1=O)cccc2)C(F)(F)F
Canonical SMILES:
O=c1[nH]c2ccccc2nc1C(F)(F)F
InChI:
InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
InChIKey:
NOGLKXWLUDJZDQ-UHFFFAOYSA-N

Cite this record

CBID:252992 http://www.chembase.cn/molecule-252992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-1,2-dihydroquinoxalin-2-one
IUPAC Traditional name
3-(trifluoromethyl)-1H-quinoxalin-2-one
Synonyms
3-(trifluoromethyl)quinoxalin-2(1H)-one
CAS Number
58457-64-0
MDL Number
MFCD00243991
PubChem SID
164308902
PubChem CID
611792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26302 external link Add to cart Please log in.
Data Source Data ID
PubChem 611792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.947876  H Acceptors
H Donor LogD (pH = 5.5) 2.3612823 
LogD (pH = 7.4) 2.361167  Log P 2.361284 
Molar Refractivity 49.9648 cm3 Polarizability 16.51751 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.323 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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