Home > Compound List > Compound details
1060802-00-7 molecular structure
click picture or here to close

2,2,2-trifluoro-1-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-one

ChemBase ID: 814975
Molecular Formular: C8H3F6NO
Molecular Mass: 243.1059392
Monoisotopic Mass: 243.01188304
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1cncc(c1)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1cncc(c1)C(F)(F)F
InChI:
InChI=1S/C8H3F6NO/c9-7(10,11)5-1-4(2-15-3-5)6(16)8(12,13)14/h1-3H
InChIKey:
WYRHPJSLIVMOSR-UHFFFAOYSA-N

Cite this record

CBID:814975 http://www.chembase.cn/molecule-814975.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-[5-(trifluoromethyl)pyridin-3-yl]ethanone
Synonyms
2,2,2-trifluoro-1-(5-(trifluoromethyl)pyridin-3-yl)ethanone
CAS Number
1060802-00-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37217 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37217 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) 2.323104  LogD (pH = 7.4) 2.3233943 
Log P 2.323398  Molar Refractivity 41.2878 cm3
Polarizability 14.479261 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