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80143-76-6 molecular structure
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4-fluoro-N-[(3-fluorophenyl)methyl]aniline

ChemBase ID: 299366
Molecular Formular: C13H11F2N
Molecular Mass: 219.2299464
Monoisotopic Mass: 219.0859558
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)CNc1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)NCc1cccc(c1)F
InChI:
InChI=1S/C13H11F2N/c14-11-4-6-13(7-5-11)16-9-10-2-1-3-12(15)8-10/h1-8,16H,9H2
InChIKey:
UBSHCRLMBHFXHL-UHFFFAOYSA-N

Cite this record

CBID:299366 http://www.chembase.cn/molecule-299366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-N-[(3-fluorophenyl)methyl]aniline
IUPAC Traditional name
4-fluoro-N-[(3-fluorophenyl)methyl]aniline
Synonyms
4-Fluoro-N-(3-fluorobenzyl)aniline
CAS Number
80143-76-6
PubChem SID
180684897
PubChem CID
12937051

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 12937051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4424815  LogD (pH = 7.4) 3.4557295 
Log P 3.455901  Molar Refractivity 61.2972 cm3
Polarizability 22.217653 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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