Home > Compound List > Compound details
1060801-56-0 molecular structure
click picture or here to close

2,2,2-trifluoro-1-(5-methylpyridin-2-yl)ethan-1-one

ChemBase ID: 814947
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1ncc(cc1)C
Canonical SMILES:
Cc1ccc(nc1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c1-5-2-3-6(12-4-5)7(13)8(9,10)11/h2-4H,1H3
InChIKey:
XXWGGGAVTBJXKX-UHFFFAOYSA-N

Cite this record

CBID:814947 http://www.chembase.cn/molecule-814947.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(5-methylpyridin-2-yl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(5-methylpyridin-2-yl)ethanone
Synonyms
2,2,2-trifluoro-1-(5-methylpyridin-2-yl)ethanone
CAS Number
1060801-56-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37189 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37189 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) 2.3447165  LogD (pH = 7.4) 2.34482 
Log P 2.3448212  Molar Refractivity 39.9833 cm3
Polarizability 14.418715 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle