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MFCD09040798 molecular structure
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6-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid

ChemBase ID: 280174
Molecular Formular: C11H5BrF3NO2
Molecular Mass: 320.0621096
Monoisotopic Mass: 318.94557507
SMILES and InChIs

SMILES:
c1(c(C(=O)O)cnc2c1cc(cc2)Br)C(F)(F)F
Canonical SMILES:
Brc1ccc2c(c1)c(c(cn2)C(=O)O)C(F)(F)F
InChI:
InChI=1S/C11H5BrF3NO2/c12-5-1-2-8-6(3-5)9(11(13,14)15)7(4-16-8)10(17)18/h1-4H,(H,17,18)
InChIKey:
MMSBVAJKLXXYKG-UHFFFAOYSA-N

Cite this record

CBID:280174 http://www.chembase.cn/molecule-280174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid
IUPAC Traditional name
6-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid
Synonyms
6-bromo-4-(trifluoromethyl)quinoline-3-carboxylic acid
MDL Number
MFCD09040798
PubChem SID
180665705
PubChem CID
16228832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87261 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6417232  H Acceptors
H Donor LogD (pH = 5.5) 1.5634371 
LogD (pH = 7.4) 0.10086031  Log P 3.4350846 
Molar Refractivity 60.832 cm3 Polarizability 23.489616 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.182 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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