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1060815-13-5 molecular structure
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1-(4,6-dichloropyridin-2-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 815406
Molecular Formular: C7H2Cl2F3NO
Molecular Mass: 243.9980896
Monoisotopic Mass: 242.94655371
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1nc(cc(c1)Cl)Cl
Canonical SMILES:
Clc1cc(Cl)nc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C7H2Cl2F3NO/c8-3-1-4(13-5(9)2-3)6(14)7(10,11)12/h1-2H
InChIKey:
UMELUHIMLZAKBF-UHFFFAOYSA-N

Cite this record

CBID:815406 http://www.chembase.cn/molecule-815406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4,6-dichloropyridin-2-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(4,6-dichloropyridin-2-yl)-2,2,2-trifluoroethanone
Synonyms
1-(4,6-dichloropyridin-2-yl)-2,2,2-trifluoroethanone
CAS Number
1060815-13-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37693 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) 3.2596664  LogD (pH = 7.4) 3.2596664 
Log P 3.2596664  Molar Refractivity 45.613 cm3
Polarizability 16.80301 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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