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723753-74-0 molecular structure
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3,5-dichloro-N-[(2-fluorophenyl)methyl]aniline

ChemBase ID: 299418
Molecular Formular: C13H10Cl2FN
Molecular Mass: 270.1296032
Monoisotopic Mass: 269.01743291
SMILES and InChIs

SMILES:
c1ccc(c(c1)CNc1cc(cc(c1)Cl)Cl)F
Canonical SMILES:
Clc1cc(NCc2ccccc2F)cc(c1)Cl
InChI:
InChI=1S/C13H10Cl2FN/c14-10-5-11(15)7-12(6-10)17-8-9-3-1-2-4-13(9)16/h1-7,17H,8H2
InChIKey:
HCYZIXNJVDKZFQ-UHFFFAOYSA-N

Cite this record

CBID:299418 http://www.chembase.cn/molecule-299418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichloro-N-[(2-fluorophenyl)methyl]aniline
IUPAC Traditional name
3,5-dichloro-N-[(2-fluorophenyl)methyl]aniline
Synonyms
N-(3,5-Dichlorophenyl)-2-fluorobenzylamine
3,5-Dichloro-N-(2-fluorobenzyl)aniline
CAS Number
723753-74-0
MDL Number
MFCD05740291
PubChem SID
180684949
PubChem CID
834546

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 834546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.291225  H Acceptors
H Donor LogD (pH = 5.5) 4.5204215 
LogD (pH = 7.4) 4.5212774  Log P 4.5212884 
Molar Refractivity 70.6904 cm3 Polarizability 26.3222 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
26-37-60 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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