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162103910 molecular structure
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4-({[3-(trifluoromethyl)phenyl]amino}methyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ChemBase ID: 71557
Molecular Formular: C17H15F3N2O2
Molecular Mass: 336.3084096
Monoisotopic Mass: 336.10856239
SMILES and InChIs

SMILES:
C12C=CC(C3C1C(=O)N(C3=O)CNc1cc(ccc1)C(F)(F)F)C2
Canonical SMILES:
O=C1N(CNc2cccc(c2)C(F)(F)F)C(=O)C2C1C1C=CC2C1
InChI:
InChI=1S/C17H15F3N2O2/c18-17(19,20)11-2-1-3-12(7-11)21-8-22-15(23)13-9-4-5-10(6-9)14(13)16(22)24/h1-5,7,9-10,13-14,21H,6,8H2
InChIKey:
XDHUTSQZCOZBEW-UHFFFAOYSA-N

Cite this record

CBID:71557 http://www.chembase.cn/molecule-71557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[3-(trifluoromethyl)phenyl]amino}methyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
IUPAC Traditional name
4-({[3-(trifluoromethyl)phenyl]amino}methyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Synonyms
2-({[3-(Trifluoromethyl)phenyl]amino}methyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
PubChem SID
162103910
PubChem CID
66524073

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 66524073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.782808  H Acceptors
H Donor LogD (pH = 5.5) 2.3074334 
LogD (pH = 7.4) 2.3078535  Log P 2.307859 
Molar Refractivity 82.6035 cm3 Polarizability 29.897907 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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