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1027256-96-7 molecular structure
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2,2,2-trifluoro-1-(5-methylpyridin-3-yl)ethan-1-one

ChemBase ID: 814948
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1cncc(c1)C
Canonical SMILES:
Cc1cncc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c1-5-2-6(4-12-3-5)7(13)8(9,10)11/h2-4H,1H3
InChIKey:
HAHNGGAMFWNMRI-UHFFFAOYSA-N

Cite this record

CBID:814948 http://www.chembase.cn/molecule-814948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(5-methylpyridin-3-yl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(5-methylpyridin-3-yl)ethanone
Synonyms
2,2,2-trifluoro-1-(5-methylpyridin-3-yl)ethanone
CAS Number
1027256-96-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37190 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37190 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9504147  LogD (pH = 7.4) 1.958862 
Log P 1.9589709  Molar Refractivity 40.3553 cm3
Polarizability 14.413753 Å3 Polar Surface Area 29.96 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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