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883531-07-5 molecular structure
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(5-fluoro-1H-indol-2-yl)methanamine

ChemBase ID: 15589
Molecular Formular: C9H9FN2
Molecular Mass: 164.1795632
Monoisotopic Mass: 164.07497652
SMILES and InChIs

SMILES:
[nH]1c(cc2c1ccc(c2)F)CN
Canonical SMILES:
NCc1cc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C9H9FN2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,12H,5,11H2
InChIKey:
PJOPNLWUFQKDGJ-UHFFFAOYSA-N

Cite this record

CBID:15589 http://www.chembase.cn/molecule-15589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-fluoro-1H-indol-2-yl)methanamine
IUPAC Traditional name
(5-fluoro-1H-indol-2-yl)methanamine
Synonyms
1-(5-fluoro-1H-indol-2-yl)methanamine
[(5-Fluoro-1H-indol-2-yl)methyl]amine
CAS Number
883531-07-5
MDL Number
MFCD02089400
PubChem SID
160978896
PubChem CID
23004675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23004675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.7436285  H Acceptors
H Donor LogD (pH = 5.5) -1.6465124 
LogD (pH = 7.4) -0.33923662  Log P 1.2604793 
Molar Refractivity 45.7118 cm3 Polarizability 18.549055 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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