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247050-21-1 molecular structure
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3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-1-one

ChemBase ID: 803931
Molecular Formular: C10H10FNO
Molecular Mass: 179.1909032
Monoisotopic Mass: 179.07464217
SMILES and InChIs

SMILES:
c1cc2c(cc1)CC(NC2=O)CF
Canonical SMILES:
FCC1NC(=O)c2c(C1)cccc2
InChI:
InChI=1S/C10H10FNO/c11-6-8-5-7-3-1-2-4-9(7)10(13)12-8/h1-4,8H,5-6H2,(H,12,13)
InChIKey:
DVSKCHFQMHKGSJ-UHFFFAOYSA-N

Cite this record

CBID:803931 http://www.chembase.cn/molecule-803931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
IUPAC Traditional name
3-(fluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
Synonyms
3-(FLUOROMETHYL)-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE
CAS Number
247050-21-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20685 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20685 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.817126  H Acceptors
H Donor LogD (pH = 5.5) 1.3482074 
LogD (pH = 7.4) 1.3482075  Log P 1.3482075 
Molar Refractivity 47.6131 cm3 Polarizability 17.669807 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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