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870994-38-0 molecular structure
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7-chloro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 813835
Molecular Formular: C10H9ClF3N
Molecular Mass: 235.6333696
Monoisotopic Mass: 235.03756163
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CC(NC2)C(F)(F)F)Cl
Canonical SMILES:
Clc1ccc2c(c1)CNC(C2)C(F)(F)F
InChI:
InChI=1S/C10H9ClF3N/c11-8-2-1-6-4-9(10(12,13)14)15-5-7(6)3-8/h1-3,9,15H,4-5H2
InChIKey:
NYIQPJFJIRHTHZ-UHFFFAOYSA-N

Cite this record

CBID:813835 http://www.chembase.cn/molecule-813835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
7-chloro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
Synonyms
7-chloro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CAS Number
870994-38-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35930 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35930 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.370342  H Acceptors
H Donor LogD (pH = 5.5) 3.1642315 
LogD (pH = 7.4) 3.1900518  Log P 3.190391 
Molar Refractivity 52.5407 cm3 Polarizability 19.625715 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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