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101909-46-0 molecular structure
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[(4-fluoro-1H-indol-3-yl)methyl]dimethylamine

ChemBase ID: 100671
Molecular Formular: C11H13FN2
Molecular Mass: 192.2327232
Monoisotopic Mass: 192.10627665
SMILES and InChIs

SMILES:
[nH]1c2c(c(ccc2)F)c(c1)CN(C)C
Canonical SMILES:
CN(Cc1c[nH]c2c1c(F)ccc2)C
InChI:
InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-10-5-3-4-9(12)11(8)10/h3-6,13H,7H2,1-2H3
InChIKey:
GPYAFVBWLYCAMD-UHFFFAOYSA-N

Cite this record

CBID:100671 http://www.chembase.cn/molecule-100671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-fluoro-1H-indol-3-yl)methyl]dimethylamine
IUPAC Traditional name
[(4-fluoro-1H-indol-3-yl)methyl]dimethylamine
Synonyms
3-(Dimethylaminomethyl)-4-fluoro-1H-indole
4-Fluorogramine
CAS Number
101909-46-0
MDL Number
MFCD01074501
PubChem SID
162087785
PubChem CID
2774470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2774470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.727332  H Acceptors
H Donor LogD (pH = 5.5) -1.0578171 
LogD (pH = 7.4) 0.523111  Log P 2.1561065 
Molar Refractivity 55.9036 cm3 Polarizability 22.24418 Å3
Polar Surface Area 19.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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