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333303-11-0 molecular structure
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1-[4-(diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethan-1-one

ChemBase ID: 41138
Molecular Formular: C12H14F3NO2
Molecular Mass: 261.2402696
Monoisotopic Mass: 261.09766335
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)C(F)(F)F)O)N(CC)CC
Canonical SMILES:
CCN(c1ccc(c(c1)O)C(=O)C(F)(F)F)CC
InChI:
InChI=1S/C12H14F3NO2/c1-3-16(4-2)8-5-6-9(10(17)7-8)11(18)12(13,14)15/h5-7,17H,3-4H2,1-2H3
InChIKey:
OAVOCVYNBQRORC-UHFFFAOYSA-N

Cite this record

CBID:41138 http://www.chembase.cn/molecule-41138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-[4-(diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethanone
Synonyms
1-[4-(Diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoro-1-ethanone
CAS Number
333303-11-0
MDL Number
MFCD08056623
PubChem SID
162045901
PubChem CID
10777805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10777805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.867822  H Acceptors
H Donor LogD (pH = 5.5) 3.8304968 
LogD (pH = 7.4) 3.8298407  Log P 3.8313165 
Molar Refractivity 63.3777 cm3 Polarizability 22.53178 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51 - 52 °C expand Show data source
51-52°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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