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166398-34-1 molecular structure
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6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 806226
Molecular Formular: C10H10F3N
Molecular Mass: 201.1883096
Monoisotopic Mass: 201.07653399
SMILES and InChIs

SMILES:
c1cc2c(cc1C(F)(F)F)CCNC2
Canonical SMILES:
FC(c1ccc2c(c1)CCNC2)(F)F
InChI:
InChI=1S/C10H10F3N/c11-10(12,13)9-2-1-8-6-14-4-3-7(8)5-9/h1-2,5,14H,3-4,6H2
InChIKey:
WOTVKLYMZOREFJ-UHFFFAOYSA-N

Cite this record

CBID:806226 http://www.chembase.cn/molecule-806226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
Synonyms
6-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
CAS Number
166398-34-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23653 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23653 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) -0.6654532  LogD (pH = 7.4) 0.64872223 
Log P 2.4493315  Molar Refractivity 48.5893 cm3
Polarizability 17.637842 Å3 Polar Surface Area 12.03 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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