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85068-34-4 molecular structure
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4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butan-1-one

ChemBase ID: 797622
Molecular Formular: C11H8F6O
Molecular Mass: 270.1710392
Monoisotopic Mass: 270.0479342
SMILES and InChIs

SMILES:
C(CC(=O)c1cc(ccc1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
O=C(c1cccc(c1)C(F)(F)F)CCC(F)(F)F
InChI:
InChI=1S/C11H8F6O/c12-10(13,14)5-4-9(18)7-2-1-3-8(6-7)11(15,16)17/h1-3,6H,4-5H2
InChIKey:
NJPZCAPBWTYIHT-UHFFFAOYSA-N

Cite this record

CBID:797622 http://www.chembase.cn/molecule-797622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butan-1-one
IUPAC Traditional name
4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butan-1-one
Synonyms
3,5-Bis(trifluoroMethyl)propiophenone
CAS Number
85068-34-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9180 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9180 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.303999  H Acceptors
H Donor LogD (pH = 5.5) 3.7440012 
LogD (pH = 7.4) 3.7434669  Log P 3.7440078 
Molar Refractivity 52.4457 cm3 Polarizability 18.648449 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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