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883531-75-7 molecular structure
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(6-fluoro-7-methyl-1H-indol-2-yl)methanamine

ChemBase ID: 15594
Molecular Formular: C10H11FN2
Molecular Mass: 178.2061432
Monoisotopic Mass: 178.09062658
SMILES and InChIs

SMILES:
[nH]1c(cc2c1c(c(cc2)F)C)CN
Canonical SMILES:
NCc1cc2c([nH]1)c(C)c(cc2)F
InChI:
InChI=1S/C10H11FN2/c1-6-9(11)3-2-7-4-8(5-12)13-10(6)7/h2-4,13H,5,12H2,1H3
InChIKey:
JQUSGAXNXFXYCJ-UHFFFAOYSA-N

Cite this record

CBID:15594 http://www.chembase.cn/molecule-15594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-fluoro-7-methyl-1H-indol-2-yl)methanamine
IUPAC Traditional name
(6-fluoro-7-methyl-1H-indol-2-yl)methanamine
Synonyms
[(6-Fluoro-7-methyl-1H-indol-2-yl)methyl]amine
CAS Number
883531-75-7
MDL Number
MFCD06800754
PubChem SID
160978901
PubChem CID
23004680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
016182 external link Add to cart Please log in.
Data Source Data ID
PubChem 23004680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.735713  H Acceptors
H Donor LogD (pH = 5.5) -1.1438967 
LogD (pH = 7.4) 0.13233228  Log P 1.7739007 
Molar Refractivity 50.753 cm3 Polarizability 20.316507 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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