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953072-16-7 molecular structure
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(2-aminoethyl)[(2-fluorophenyl)methyl]amine

ChemBase ID: 57383
Molecular Formular: C9H13FN2
Molecular Mass: 168.2113232
Monoisotopic Mass: 168.10627665
SMILES and InChIs

SMILES:
c1cccc(c1F)CNCCN
Canonical SMILES:
NCCNCc1ccccc1F
InChI:
InChI=1S/C9H13FN2/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,12H,5-7,11H2
InChIKey:
DJZGMJOPGORZNB-UHFFFAOYSA-N

Cite this record

CBID:57383 http://www.chembase.cn/molecule-57383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-aminoethyl)[(2-fluorophenyl)methyl]amine
IUPAC Traditional name
(2-aminoethyl)[(2-fluorophenyl)methyl]amine
Synonyms
N-(2-Fluorobenzyl)ethane-1,2-diamine
CAS Number
953072-16-7
MDL Number
MFCD04363522
PubChem SID
162062146
PubChem CID
28301704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 28301704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0645542  LogD (pH = 7.4) -1.1641395 
Log P 0.8773128  Molar Refractivity 47.4722 cm3
Polarizability 18.549368 Å3 Polar Surface Area 38.05 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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