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376605-69-5 molecular structure
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N-[(2-fluorophenyl)methyl]-2-iodoaniline

ChemBase ID: 299440
Molecular Formular: C13H11FIN
Molecular Mass: 327.1360132
Monoisotopic Mass: 326.99202558
SMILES and InChIs

SMILES:
c1ccc(c(c1)CNc1ccccc1I)F
Canonical SMILES:
Fc1ccccc1CNc1ccccc1I
InChI:
InChI=1S/C13H11FIN/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8,16H,9H2
InChIKey:
ZUZGNNOQIRZQQY-UHFFFAOYSA-N

Cite this record

CBID:299440 http://www.chembase.cn/molecule-299440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-fluorophenyl)methyl]-2-iodoaniline
IUPAC Traditional name
N-[(2-fluorophenyl)methyl]-2-iodoaniline
Synonyms
2-Fluoro-N-(2-iodophenyl)benzylamine
N-(2-Fluorobenzyl)-2-iodoaniline
CAS Number
376605-69-5
MDL Number
MFCD02162651
PubChem SID
180684971
PubChem CID
917446

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 917446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.706009  H Acceptors
H Donor LogD (pH = 5.5) 4.240904 
LogD (pH = 7.4) 4.242128  Log P 4.2421436 
Molar Refractivity 74.4433 cm3 Polarizability 27.65463 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Light Sensitive expand Show data source
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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