Home > Compound List > Compound details
1021079-97-9 molecular structure
click picture or here to close

4-fluoro-N-[(3-fluorophenyl)methyl]-2-methylaniline

ChemBase ID: 299412
Molecular Formular: C14H13F2N
Molecular Mass: 233.2565264
Monoisotopic Mass: 233.10160586
SMILES and InChIs

SMILES:
Cc1cc(ccc1NCc1cccc(c1)F)F
Canonical SMILES:
Fc1ccc(c(c1)C)NCc1cccc(c1)F
InChI:
InChI=1S/C14H13F2N/c1-10-7-13(16)5-6-14(10)17-9-11-3-2-4-12(15)8-11/h2-8,17H,9H2,1H3
InChIKey:
CMEFUXUBZPGVND-UHFFFAOYSA-N

Cite this record

CBID:299412 http://www.chembase.cn/molecule-299412.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-N-[(3-fluorophenyl)methyl]-2-methylaniline
IUPAC Traditional name
4-fluoro-N-[(3-fluorophenyl)methyl]-2-methylaniline
Synonyms
3-Fluoro-N-(4-fluoro-2-methylphenyl)benzylamine
4-Fluoro-N-(3-fluorobenzyl)-2-methylaniline
CAS Number
1021079-97-9
PubChem SID
180684943
PubChem CID
28484770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H57039 external link Add to cart Please log in.
Data Source Data ID
PubChem 28484770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.957076  LogD (pH = 7.4) 3.969166 
Log P 3.9693222  Molar Refractivity 66.3384 cm3
Polarizability 23.978216 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