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1060807-13-7 molecular structure
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2,2,2-trifluoro-1-(6-methoxypyridin-2-yl)ethan-1-one

ChemBase ID: 814779
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1nc(ccc1)OC
Canonical SMILES:
COc1cccc(n1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-14-6-4-2-3-5(12-6)7(13)8(9,10)11/h2-4H,1H3
InChIKey:
JVODJUPRDFVPOW-UHFFFAOYSA-N

Cite this record

CBID:814779 http://www.chembase.cn/molecule-814779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(6-methoxypyridin-2-yl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(6-methoxypyridin-2-yl)ethanone
Synonyms
2,2,2-trifluoro-1-(6-methoxypyridin-2-yl)ethanone
CAS Number
1060807-13-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37009 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2681859  LogD (pH = 7.4) 2.268186 
Log P 2.268186  Molar Refractivity 41.7188 cm3
Polarizability 15.274104 Å3 Polar Surface Area 39.19 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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