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230301-83-4 molecular structure
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5-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one

ChemBase ID: 294785
Molecular Formular: C9H8FNO
Molecular Mass: 165.1643232
Monoisotopic Mass: 165.0589921
SMILES and InChIs

SMILES:
O=C1NCCc2c1cccc2F
Canonical SMILES:
O=C1NCCc2c1cccc2F
InChI:
InChI=1S/C9H8FNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5H2,(H,11,12)
InChIKey:
ZZGXLZYBHQFPQV-UHFFFAOYSA-N

Cite this record

CBID:294785 http://www.chembase.cn/molecule-294785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
IUPAC Traditional name
5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
Synonyms
5-Fluoro-3,4-dihydroisoquinolin-1(2H)-one
5-FLUORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
CAS Number
230301-83-4
MDL Number
MFCD04114877
PubChem SID
180680316
PubChem CID
18377291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18377291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.09704  H Acceptors
H Donor LogD (pH = 5.5) 1.2301525 
LogD (pH = 7.4) 1.2301525  Log P 1.2301526 
Molar Refractivity 43.5591 cm3 Polarizability 15.814773 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
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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