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MFCD03094487 molecular structure
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5-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline

ChemBase ID: 100131
Molecular Formular: C12H9F4NO
Molecular Mass: 259.1995728
Monoisotopic Mass: 259.06202679
SMILES and InChIs

SMILES:
n1c(cc(c2c1ccc(c2F)C)OC)C(F)(F)F
Canonical SMILES:
COc1cc(nc2c1c(F)c(cc2)C)C(F)(F)F
InChI:
InChI=1S/C12H9F4NO/c1-6-3-4-7-10(11(6)13)8(18-2)5-9(17-7)12(14,15)16/h3-5H,1-2H3
InChIKey:
UAMQAVATIOIALM-UHFFFAOYSA-N

Cite this record

CBID:100131 http://www.chembase.cn/molecule-100131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
IUPAC Traditional name
5-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
Synonyms
5-Fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline 97%
MDL Number
MFCD03094487
PubChem SID
162086342
PubChem CID
2774555

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 2774555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8928175  LogD (pH = 7.4) 3.8930483 
Log P 3.8930514  Molar Refractivity 57.3018 cm3
Polarizability 22.039013 Å3 Polar Surface Area 22.12 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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INTERNET

INTERNET

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