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33284-21-8 molecular structure
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2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-one

ChemBase ID: 816206
Molecular Formular: C7H4F3NO
Molecular Mass: 175.1079696
Monoisotopic Mass: 175.02449841
SMILES and InChIs

SMILES:
n1cc(ccc1)C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1cccnc1
InChI:
InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h1-4H
InChIKey:
PUFPXTQTBPNXAD-UHFFFAOYSA-N

Cite this record

CBID:816206 http://www.chembase.cn/molecule-816206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(pyridin-3-yl)ethanone
Synonyms
3-(TRIFLUOROACETYL)PYRIDINE
CAS Number
33284-21-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40140 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40140 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) 1.4426805  LogD (pH = 7.4) 1.4455132 
Log P 1.4455495  Molar Refractivity 35.3141 cm3
Polarizability 12.706149 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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