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1060804-65-0 molecular structure
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2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethan-1-one

ChemBase ID: 815054
Molecular Formular: C7H4F3NO2
Molecular Mass: 191.1073696
Monoisotopic Mass: 191.01941303
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1c(cncc1)O
Canonical SMILES:
Oc1cnccc1C(=O)C(F)(F)F
InChI:
InChI=1S/C7H4F3NO2/c8-7(9,10)6(13)4-1-2-11-3-5(4)12/h1-3,12H
InChIKey:
VKCJFQXKGHROMR-UHFFFAOYSA-N

Cite this record

CBID:815054 http://www.chembase.cn/molecule-815054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethanone
Synonyms
2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethanone
CAS Number
1060804-65-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37306 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37306 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.921396  H Acceptors
H Donor LogD (pH = 5.5) 1.7900751 
LogD (pH = 7.4) 1.6808537  Log P 1.7919842 
Molar Refractivity 37.295 cm3 Polarizability 13.4448185 Å3
Polar Surface Area 50.19 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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