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845823-10-1 molecular structure
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2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethan-1-one

ChemBase ID: 813466
Molecular Formular: C9H6F4O
Molecular Mass: 206.1369528
Monoisotopic Mass: 206.03547769
SMILES and InChIs

SMILES:
C(C(=O)c1cc(c(cc1)F)C)(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccc(c(c1)C)F
InChI:
InChI=1S/C9H6F4O/c1-5-4-6(2-3-7(5)10)8(14)9(11,12)13/h2-4H,1H3
InChIKey:
LXYZEMSITQZCRP-UHFFFAOYSA-N

Cite this record

CBID:813466 http://www.chembase.cn/molecule-813466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanone
Synonyms
4'-FLUORO-3'-METHYL-2,2,2-TRIFLUOROACETOPHENONE
CAS Number
845823-10-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35046 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35046 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) 3.3193452  LogD (pH = 7.4) 3.3193452 
Log P 3.3193452  Molar Refractivity 42.7286 cm3
Polarizability 15.091682 Å3 Polar Surface Area 17.07 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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