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1190865-42-9 molecular structure
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1-(3,5-dibromophenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 796218
Molecular Formular: C8H3Br2F3O
Molecular Mass: 331.9120296
Monoisotopic Mass: 329.85027338
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1cc(cc(c1)Br)Br
Canonical SMILES:
O=C(C(F)(F)F)c1cc(Br)cc(c1)Br
InChI:
InChI=1S/C8H3Br2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
InChIKey:
ZNBTWCALOYMPHK-UHFFFAOYSA-N

Cite this record

CBID:796218 http://www.chembase.cn/molecule-796218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dibromophenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(3,5-dibromophenyl)-2,2,2-trifluoroethanone
Synonyms
Ethanone, 1-(3,5-dibromophenyl)-2,2,2-trifluoro-
CAS Number
1190865-42-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1967 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1967 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) 4.200727  LogD (pH = 7.4) 4.200727 
Log P 4.200727  Molar Refractivity 52.7166 cm3
Polarizability 19.887844 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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