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120568-10-7 molecular structure
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8-(trifluoromethyl)isoquinoline

ChemBase ID: 814545
Molecular Formular: C10H6F3N
Molecular Mass: 197.1565496
Monoisotopic Mass: 197.04523386
SMILES and InChIs

SMILES:
c1c(c2c(cc1)ccnc2)C(F)(F)F
Canonical SMILES:
FC(c1cccc2c1cncc2)(F)F
InChI:
InChI=1S/C10H6F3N/c11-10(12,13)9-3-1-2-7-4-5-14-6-8(7)9/h1-6H
InChIKey:
ZZYLIBODFBDRNC-UHFFFAOYSA-N

Cite this record

CBID:814545 http://www.chembase.cn/molecule-814545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(trifluoromethyl)isoquinoline
IUPAC Traditional name
8-(trifluoromethyl)isoquinoline
Synonyms
8-(trifluoromethyl)isoquinoline
CAS Number
120568-10-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36735 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36735 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5741923  LogD (pH = 7.4) 2.6222413 
Log P 2.6228986  Molar Refractivity 46.325 cm3
Polarizability 17.914602 Å3 Polar Surface Area 12.89 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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