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MFCD08741359 molecular structure
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2-bromo-8-iodo-4-(trifluoromethyl)quinoline

ChemBase ID: 100586
Molecular Formular: C10H4BrF3IN
Molecular Mass: 401.9491396
Monoisotopic Mass: 400.85239379
SMILES and InChIs

SMILES:
n1c(cc(c2cccc(c12)I)C(F)(F)F)Br
Canonical SMILES:
Brc1cc(c2c(n1)c(I)ccc2)C(F)(F)F
InChI:
InChI=1S/C10H4BrF3IN/c11-8-4-6(10(12,13)14)5-2-1-3-7(15)9(5)16-8/h1-4H
InChIKey:
NAXMHUNFVJEUMS-UHFFFAOYSA-N

Cite this record

CBID:100586 http://www.chembase.cn/molecule-100586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-8-iodo-4-(trifluoromethyl)quinoline
IUPAC Traditional name
2-bromo-8-iodo-4-(trifluoromethyl)quinoline
Synonyms
2-Bromo-8-iodo-4-(trifluoromethyl)quinoline
MDL Number
MFCD08741359
PubChem SID
162086557
PubChem CID
11003931

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 11003931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9119678  LogD (pH = 7.4) 4.911968 
Log P 4.911968  Molar Refractivity 67.7805 cm3
Polarizability 26.531446 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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