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415968-77-3 molecular structure
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N-[(3-fluorophenyl)methyl]-4-methoxyaniline

ChemBase ID: 299262
Molecular Formular: C14H14FNO
Molecular Mass: 231.2654632
Monoisotopic Mass: 231.10594229
SMILES and InChIs

SMILES:
Fc1cc(CNc2ccc(cc2)OC)ccc1
Canonical SMILES:
COc1ccc(cc1)NCc1cccc(c1)F
InChI:
InChI=1S/C14H14FNO/c1-17-14-7-5-13(6-8-14)16-10-11-3-2-4-12(15)9-11/h2-9,16H,10H2,1H3
InChIKey:
YMCXYFSBIFGLGL-UHFFFAOYSA-N

Cite this record

CBID:299262 http://www.chembase.cn/molecule-299262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-fluorophenyl)methyl]-4-methoxyaniline
IUPAC Traditional name
N-[(3-fluorophenyl)methyl]-4-methoxyaniline
Synonyms
N-(3-Fluorobenzyl)-4-methoxyaniline
CAS Number
415968-77-3
PubChem SID
180684793
PubChem CID
783897

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 783897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.046957  LogD (pH = 7.4) 3.1539764 
Log P 3.1555278  Molar Refractivity 67.544 cm3
Polarizability 25.065256 Å3 Polar Surface Area 21.26 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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