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1060801-98-0 molecular structure
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2,2,2-trifluoro-1-[5-(trifluoromethyl)pyridin-2-yl]ethan-1-one

ChemBase ID: 814974
Molecular Formular: C8H3F6NO
Molecular Mass: 243.1059392
Monoisotopic Mass: 243.01188304
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1ncc(cc1)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C8H3F6NO/c9-7(10,11)4-1-2-5(15-3-4)6(16)8(12,13)14/h1-3H
InChIKey:
PSPQIDRWRSIINB-UHFFFAOYSA-N

Cite this record

CBID:814974 http://www.chembase.cn/molecule-814974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-[5-(trifluoromethyl)pyridin-2-yl]ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-[5-(trifluoromethyl)pyridin-2-yl]ethanone
Synonyms
2,2,2-trifluoro-1-(5-(trifluoromethyl)pyridin-2-yl)ethanone
CAS Number
1060801-98-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37216 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37216 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) 2.7092457  LogD (pH = 7.4) 2.7092483 
Log P 2.7092483  Molar Refractivity 40.9158 cm3
Polarizability 14.483774 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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