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MFCD03094479 molecular structure
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4-chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline

ChemBase ID: 100121
Molecular Formular: C11H6ClF4N
Molecular Mass: 263.6186528
Monoisotopic Mass: 263.01248976
SMILES and InChIs

SMILES:
n1c(cc(c2c1cc(c(c2)C)F)Cl)C(F)(F)F
Canonical SMILES:
Cc1cc2c(Cl)cc(nc2cc1F)C(F)(F)F
InChI:
InChI=1S/C11H6ClF4N/c1-5-2-6-7(12)3-10(11(14,15)16)17-9(6)4-8(5)13/h2-4H,1H3
InChIKey:
CEFMUTPURRWZDQ-UHFFFAOYSA-N

Cite this record

CBID:100121 http://www.chembase.cn/molecule-100121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline
IUPAC Traditional name
4-chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline
Synonyms
4-Chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline 97%
MDL Number
MFCD03094479
PubChem SID
162086277
PubChem CID
2773696

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 2773696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.654767  LogD (pH = 7.4) 4.6547675 
Log P 4.6547675  Molar Refractivity 55.6434 cm3
Polarizability 21.461672 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

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