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MFCD03094478 molecular structure
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7-fluoro-6-methyl-2-(trifluoromethyl)quinolin-4-ol

ChemBase ID: 100120
Molecular Formular: C11H7F4NO
Molecular Mass: 245.1729928
Monoisotopic Mass: 245.04637673
SMILES and InChIs

SMILES:
n1c(cc(c2c1cc(c(c2)C)F)O)C(F)(F)F
Canonical SMILES:
Cc1cc2c(O)cc(nc2cc1F)C(F)(F)F
InChI:
InChI=1S/C11H7F4NO/c1-5-2-6-8(3-7(5)12)16-10(4-9(6)17)11(13,14)15/h2-4H,1H3,(H,16,17)
InChIKey:
VDTGMGXSHDZHHL-UHFFFAOYSA-N

Cite this record

CBID:100120 http://www.chembase.cn/molecule-100120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-6-methyl-2-(trifluoromethyl)quinolin-4-ol
IUPAC Traditional name
7-fluoro-6-methyl-2-(trifluoromethyl)quinolin-4-ol
Synonyms
7-Fluoro-4-hydroxy-6-methyl-2-(trifluoromethyl)quinoline 97%
MDL Number
MFCD03094478
PubChem SID
162086500
PubChem CID
2774494

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 2774494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.653979  H Acceptors
H Donor LogD (pH = 5.5) 3.7471533 
LogD (pH = 7.4) 3.7469196  Log P 3.7471573 
Molar Refractivity 52.8195 cm3 Polarizability 20.168362 Å3
Polar Surface Area 33.12 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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