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406923-91-9 molecular structure
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7-fluoro-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 118919
Molecular Formular: C9H10FN
Molecular Mass: 151.1808032
Monoisotopic Mass: 151.07972755
SMILES and InChIs

SMILES:
c12c(ccc(c1)F)CCNC2
Canonical SMILES:
Fc1ccc2c(c1)CNCC2
InChI:
InChI=1S/C9H10FN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
InChIKey:
LNORDFUGQNAJMQ-UHFFFAOYSA-N

Cite this record

CBID:118919 http://www.chembase.cn/molecule-118919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
7-fluoro-1,2,3,4-tetrahydroisoquinoline
Synonyms
7-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
7-fluoro-1,2,3,4-tetrahydroisoquinoline
CAS Number
406923-91-9
MDL Number
MFCD08461074
MFCD03094746
PubChem SID
162102943
PubChem CID
16244400

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16244400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3565849  LogD (pH = 7.4) 0.058519814 
Log P 1.7141851  Molar Refractivity 42.832 cm3
Polarizability 16.216187 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.783 expand Show data source
Hydrophobicity(logP)
1.738 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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