Home > Compound List > Compound details
124004-75-7 molecular structure
click picture or here to close

2,2,2-trifluoro-1-(2-fluorophenyl)ethan-1-one

ChemBase ID: 96777
Molecular Formular: C8H4F4O
Molecular Mass: 192.1103728
Monoisotopic Mass: 192.01982763
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)F)C(F)(F)F
Canonical SMILES:
Fc1ccccc1C(=O)C(F)(F)F
InChI:
InChI=1S/C8H4F4O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
InChIKey:
NVSKOJZXIQFFBQ-UHFFFAOYSA-N

Cite this record

CBID:96777 http://www.chembase.cn/molecule-96777.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(2-fluorophenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(2-fluorophenyl)ethanone
Synonyms
2,2,2-Trifluoro-1-(2-fluorophenyl)ethan-1-one
2,2,2,2'-Tetrafluoroacetophenone
CAS Number
124004-75-7
PubChem SID
162083426
PubChem CID
21200933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21200933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.805924  LogD (pH = 7.4) 2.805924 
Log P 2.805924  Molar Refractivity 37.6874 cm3
Polarizability 13.394292 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive 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