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343-90-8 molecular structure
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[(5-fluoro-1H-indol-3-yl)methyl]dimethylamine

ChemBase ID: 93972
Molecular Formular: C11H13FN2
Molecular Mass: 192.2327232
Monoisotopic Mass: 192.10627665
SMILES and InChIs

SMILES:
[nH]1cc(c2c1ccc(c2)F)CN(C)C
Canonical SMILES:
CN(Cc1c[nH]c2c1cc(F)cc2)C
InChI:
InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3
InChIKey:
QNCNSISRJMCGPK-UHFFFAOYSA-N

Cite this record

CBID:93972 http://www.chembase.cn/molecule-93972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-fluoro-1H-indol-3-yl)methyl]dimethylamine
IUPAC Traditional name
[(5-fluoro-1H-indol-3-yl)methyl]dimethylamine
Synonyms
1-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine
3-(Dimethylaminomethyl)-5-fluoro-1H-indole
5-Fluorogramine
CAS Number
343-90-8
MDL Number
MFCD00022731
PubChem SID
162080627
PubChem CID
9576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.04585  H Acceptors
H Donor LogD (pH = 5.5) -1.1185528 
LogD (pH = 7.4) 0.3914686  Log P 2.1561065 
Molar Refractivity 55.9036 cm3 Polarizability 22.239435 Å3
Polar Surface Area 19.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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