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1060811-54-2 molecular structure
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1-(2-bromopyridin-4-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 814873
Molecular Formular: C7H3BrF3NO
Molecular Mass: 254.0040296
Monoisotopic Mass: 252.93501038
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1cc(ncc1)Br
Canonical SMILES:
Brc1nccc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C7H3BrF3NO/c8-5-3-4(1-2-12-5)6(13)7(9,10)11/h1-3H
InChIKey:
FSFFIPCFQCZMON-UHFFFAOYSA-N

Cite this record

CBID:814873 http://www.chembase.cn/molecule-814873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromopyridin-4-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(2-bromopyridin-4-yl)-2,2,2-trifluoroethanone
Synonyms
1-(2-bromopyridin-4-yl)-2,2,2-trifluoroethanone
CAS Number
1060811-54-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37106 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4198241  LogD (pH = 7.4) 2.4198241 
Log P 2.4198241  Molar Refractivity 43.7791 cm3
Polarizability 15.971558 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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