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245126-05-0 molecular structure
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3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-1-one

ChemBase ID: 813834
Molecular Formular: C10H8F3NO
Molecular Mass: 215.1718296
Monoisotopic Mass: 215.05579854
SMILES and InChIs

SMILES:
c1cc2c(cc1)CC(NC2=O)C(F)(F)F
Canonical SMILES:
O=C1NC(Cc2c1cccc2)C(F)(F)F
InChI:
InChI=1S/C10H8F3NO/c11-10(12,13)8-5-6-3-1-2-4-7(6)9(15)14-8/h1-4,8H,5H2,(H,14,15)
InChIKey:
YEQNAFFJAWTAKQ-UHFFFAOYSA-N

Cite this record

CBID:813834 http://www.chembase.cn/molecule-813834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
IUPAC Traditional name
3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
Synonyms
3-(trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CAS Number
245126-05-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35929 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35929 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.728424  H Acceptors
H Donor LogD (pH = 5.5) 2.102314 
LogD (pH = 7.4) 2.102314  Log P 2.102314 
Molar Refractivity 48.463 cm3 Polarizability 17.36798 Å3
Polar Surface Area 29.1 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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