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150812-21-8 molecular structure
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1-N-[(4-fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine

ChemBase ID: 53441
Molecular Formular: C13H12FN3O2
Molecular Mass: 261.2516832
Monoisotopic Mass: 261.09135486
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(NCc2ccc(F)cc2)ccc1N)[O-]
Canonical SMILES:
Fc1ccc(cc1)CNc1ccc(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8,15H2
InChIKey:
XTDZJOIEYRRRGJ-UHFFFAOYSA-N

Cite this record

CBID:53441 http://www.chembase.cn/molecule-53441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-[(4-fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine
IUPAC Traditional name
1-N-[(4-fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine
Synonyms
1-N-[(4-Fluorophenyl)methyl]-3-nitrobenzene-1,4-diamine
CAS Number
150812-21-8
MDL Number
MFCD12828054
PubChem SID
162058204
PubChem CID
20096587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20096587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.435358  H Acceptors
H Donor LogD (pH = 5.5) 3.0393713 
LogD (pH = 7.4) 3.0738  Log P 3.0742571 
Molar Refractivity 73.1059 cm3 Polarizability 25.60369 Å3
Polar Surface Area 83.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109 - 111 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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