Home > Compound List > Compound details
1019591-65-1 molecular structure
click picture or here to close

N-[(3-fluorophenyl)methyl]-3,5-dimethylaniline

ChemBase ID: 299420
Molecular Formular: C15H16FN
Molecular Mass: 229.2926432
Monoisotopic Mass: 229.12667774
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)NCc1cccc(c1)F)C
Canonical SMILES:
Fc1cccc(c1)CNc1cc(C)cc(c1)C
InChI:
InChI=1S/C15H16FN/c1-11-6-12(2)8-15(7-11)17-10-13-4-3-5-14(16)9-13/h3-9,17H,10H2,1-2H3
InChIKey:
HSUMEUUGVWDLPQ-UHFFFAOYSA-N

Cite this record

CBID:299420 http://www.chembase.cn/molecule-299420.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-fluorophenyl)methyl]-3,5-dimethylaniline
IUPAC Traditional name
N-[(3-fluorophenyl)methyl]-3,5-dimethylaniline
Synonyms
N-(3,5-Dimethylphenyl)-3-fluorobenzylamine
N-(3-Fluorobenzyl)-3,5-dimethylaniline
CAS Number
1019591-65-1
MDL Number
MFCD11145867
PubChem SID
180684951
PubChem CID
28477407

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H57055 external link Add to cart Please log in.
Data Source Data ID
PubChem 28477407 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3217144  LogD (pH = 7.4) 4.339806 
Log P 4.3400416  Molar Refractivity 71.1632 cm3
Polarizability 26.084862 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
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
27-36-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle