Home > Compound List > Compound details
1019635-11-0 molecular structure
click picture or here to close

2,5-difluoro-N-[(3-fluorophenyl)methyl]aniline

ChemBase ID: 299407
Molecular Formular: C13H10F3N
Molecular Mass: 237.2204096
Monoisotopic Mass: 237.07653399
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)CNc1cc(ccc1F)F
Canonical SMILES:
Fc1cccc(c1)CNc1cc(F)ccc1F
InChI:
InChI=1S/C13H10F3N/c14-10-3-1-2-9(6-10)8-17-13-7-11(15)4-5-12(13)16/h1-7,17H,8H2
InChIKey:
XLQOVXCOHUDQML-UHFFFAOYSA-N

Cite this record

CBID:299407 http://www.chembase.cn/molecule-299407.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-difluoro-N-[(3-fluorophenyl)methyl]aniline
IUPAC Traditional name
2,5-difluoro-N-[(3-fluorophenyl)methyl]aniline
Synonyms
N-(2,5-Difluorophenyl)-3-fluorobenzylamine
2,5-Difluoro-N-(3-fluorobenzyl)aniline
CAS Number
1019635-11-0
MDL Number
MFCD11142682
PubChem SID
180684938
PubChem CID
28446345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H57032 external link Add to cart Please log in.
Data Source Data ID
PubChem 28446345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.035026  H Acceptors
H Donor LogD (pH = 5.5) 3.5985532 
LogD (pH = 7.4) 3.5986023  Log P 3.5986028 
Molar Refractivity 61.5136 cm3 Polarizability 21.960978 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