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53985-75-4 molecular structure
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7-(trifluoromethoxy)quinolin-4-ol

ChemBase ID: 287188
Molecular Formular: C10H6F3NO2
Molecular Mass: 229.1553496
Monoisotopic Mass: 229.0350631
SMILES and InChIs

SMILES:
Oc1ccnc2cc(OC(F)(F)F)ccc12
Canonical SMILES:
Oc1ccnc2c1ccc(c2)OC(F)(F)F
InChI:
InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
InChIKey:
AULSFKAITWRAMK-UHFFFAOYSA-N

Cite this record

CBID:287188 http://www.chembase.cn/molecule-287188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(trifluoromethoxy)quinolin-4-ol
IUPAC Traditional name
7-(trifluoromethoxy)quinolin-4-ol
Synonyms
7-(Trifluoromethoxy)quinolin-4-ol
CAS Number
53985-75-4
MDL Number
MFCD08063183
PubChem SID
180672719
PubChem CID
45599358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD12527 Please log in.
Data Source Data ID
PubChem 45599358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.627647  H Acceptors
H Donor LogD (pH = 5.5) 3.2579472 
LogD (pH = 7.4) 3.2581875  Log P 3.2584467 
Molar Refractivity 45.0305 cm3 Polarizability 19.363916 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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