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127598-65-6 molecular structure
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N-[(3-fluorophenyl)methyl]-4-methylaniline

ChemBase ID: 299198
Molecular Formular: C14H14FN
Molecular Mass: 215.2660632
Monoisotopic Mass: 215.11102767
SMILES and InChIs

SMILES:
Cc1ccc(cc1)NCc1cccc(c1)F
Canonical SMILES:
Cc1ccc(cc1)NCc1cccc(c1)F
InChI:
InChI=1S/C14H14FN/c1-11-5-7-14(8-6-11)16-10-12-3-2-4-13(15)9-12/h2-9,16H,10H2,1H3
InChIKey:
NRRGYCBJARDSJP-UHFFFAOYSA-N

Cite this record

CBID:299198 http://www.chembase.cn/molecule-299198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-fluorophenyl)methyl]-4-methylaniline
IUPAC Traditional name
N-[(3-fluorophenyl)methyl]-4-methylaniline
Synonyms
N-(3-Fluorobenzyl)-4-methylaniline
CAS Number
127598-65-6
PubChem SID
180684729
PubChem CID
23255338

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 23255338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7970793  LogD (pH = 7.4) 3.8262355 
Log P 3.8266203  Molar Refractivity 66.122 cm3
Polarizability 24.318298 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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