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886364-50-7 molecular structure
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1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 807300
Molecular Formular: C7H3BrF3NO
Molecular Mass: 254.0040296
Monoisotopic Mass: 252.93501038
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1ncc(cc1)Br
Canonical SMILES:
Brc1ccc(nc1)C(=O)C(F)(F)F
InChI:
InChI=1S/C7H3BrF3NO/c8-4-1-2-5(12-3-4)6(13)7(9,10)11/h1-3H
InChIKey:
RQVDHNFXLLBQGC-UHFFFAOYSA-N

Cite this record

CBID:807300 http://www.chembase.cn/molecule-807300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethanone
Synonyms
1-(5-BROMO-PYRIDIN-2-YL)-2,2,2-TRIFLUORO-ETHANONE
CAS Number
886364-50-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25270 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25270 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) 2.6001518  LogD (pH = 7.4) 2.6001525 
Log P 2.6001525  Molar Refractivity 42.5649 cm3
Polarizability 15.932762 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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