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MFCD03094528 molecular structure
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8-fluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

ChemBase ID: 100399
Molecular Formular: C14H13F4N3
Molecular Mass: 299.2667328
Monoisotopic Mass: 299.10456031
SMILES and InChIs

SMILES:
N1(c2c3c(nc(c2)C(F)(F)F)c(ccc3)F)CCNCC1
Canonical SMILES:
Fc1cccc2c1nc(cc2N1CCNCC1)C(F)(F)F
InChI:
InChI=1S/C14H13F4N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2
InChIKey:
JPOBXWMBLUOGGO-UHFFFAOYSA-N

Cite this record

CBID:100399 http://www.chembase.cn/molecule-100399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-fluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
IUPAC Traditional name
8-fluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
Synonyms
1-[8-Fluoro-2-(trifluoromethyl)quinolin-4-yl]piperazine 97%
MDL Number
MFCD03094528
PubChem SID
162086619
PubChem CID
2774821

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 2774821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.12662351  LogD (pH = 7.4) 1.6707349 
Log P 3.1094167  Molar Refractivity 70.9814 cm3
Polarizability 26.977419 Å3 Polar Surface Area 28.16 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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