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1184916-59-3 molecular structure
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6-(trifluoromethyl)isoquinolin-1-ol

ChemBase ID: 814378
Molecular Formular: C10H6F3NO
Molecular Mass: 213.1559496
Monoisotopic Mass: 213.04014848
SMILES and InChIs

SMILES:
c1cc2c(cc1C(F)(F)F)ccnc2O
Canonical SMILES:
Oc1nccc2c1ccc(c2)C(F)(F)F
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-5H,(H,14,15)
InChIKey:
VOZOQWOUOOVFSB-UHFFFAOYSA-N

Cite this record

CBID:814378 http://www.chembase.cn/molecule-814378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)isoquinolin-1-ol
IUPAC Traditional name
6-(trifluoromethyl)isoquinolin-1-ol
Synonyms
6-(trifluoromethyl)isoquinolin-1-ol
CAS Number
1184916-59-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36540 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36540 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.800156  H Acceptors
H Donor LogD (pH = 5.5) 2.9133396 
LogD (pH = 7.4) 2.913768  Log P 2.913791 
Molar Refractivity 48.6194 cm3 Polarizability 18.593317 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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