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162103615 molecular structure
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2-{[(4-fluorophenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 71487
Molecular Formular: C15H11FN2O2
Molecular Mass: 270.2584432
Monoisotopic Mass: 270.08045582
SMILES and InChIs

SMILES:
c1ccc2C(=O)N(C(=O)c2c1)CNc1ccc(cc1)F
Canonical SMILES:
O=C1N(CNc2ccc(cc2)F)C(=O)c2c1cccc2
InChI:
InChI=1S/C15H11FN2O2/c16-10-5-7-11(8-6-10)17-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8,17H,9H2
InChIKey:
ABKVYGLHDZFOJO-UHFFFAOYSA-N

Cite this record

CBID:71487 http://www.chembase.cn/molecule-71487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-fluorophenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-{[(4-fluorophenyl)amino]methyl}isoindole-1,3-dione
Synonyms
2-{[(4-Fluorophenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione
PubChem SID
162103615
PubChem CID
739692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 739692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.604126  H Acceptors
H Donor LogD (pH = 5.5) 2.44336 
LogD (pH = 7.4) 2.444388  Log P 2.444401 
Molar Refractivity 73.5202 cm3 Polarizability 26.407022 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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