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MFCD03094486 molecular structure
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5-fluoro-6-methyl-2-(trifluoromethyl)quinoline

ChemBase ID: 100129
Molecular Formular: C11H7F4N
Molecular Mass: 229.1735928
Monoisotopic Mass: 229.05146211
SMILES and InChIs

SMILES:
n1c(ccc2c1ccc(c2F)C)C(F)(F)F
Canonical SMILES:
Cc1ccc2c(c1F)ccc(n2)C(F)(F)F
InChI:
InChI=1S/C11H7F4N/c1-6-2-4-8-7(10(6)12)3-5-9(16-8)11(13,14)15/h2-5H,1H3
InChIKey:
BGTSJZLNRAUCQZ-UHFFFAOYSA-N

Cite this record

CBID:100129 http://www.chembase.cn/molecule-100129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-6-methyl-2-(trifluoromethyl)quinoline
IUPAC Traditional name
5-fluoro-6-methyl-2-(trifluoromethyl)quinoline
Synonyms
5-Fluoro-6-methyl-2-(trifluoromethyl)quinoline 97%
MDL Number
MFCD03094486
PubChem SID
162086586
PubChem CID
2774644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2774644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0507154  LogD (pH = 7.4) 4.0507226 
Log P 4.0507226  Molar Refractivity 50.8386 cm3
Polarizability 19.47551 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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