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957-56-2 molecular structure
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2-(4-fluorophenyl)-2,3-dihydro-1H-indene-1,3-dione

ChemBase ID: 127443
Molecular Formular: C15H9FO2
Molecular Mass: 240.2291632
Monoisotopic Mass: 240.05865775
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)C(C2=O)c1ccc(cc1)F
Canonical SMILES:
O=C1C(c2ccc(cc2)F)C(=O)c2c1cccc2
InChI:
InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
InChIKey:
NASXCEITKQITLD-UHFFFAOYSA-N

Cite this record

CBID:127443 http://www.chembase.cn/molecule-127443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-fluorophenyl)-2,3-dihydro-1H-indene-1,3-dione
IUPAC Traditional name
fluindione
Synonyms
2-(4-Fluorophenyl)-1H-indene-1,3(2H)-dione
2-(p-Fluorophenyl)-1,3-indandione
LM 123
Previscan
Fluindione
CAS Number
957-56-2
PubChem SID
162221764
PubChem CID
68942
ATC CODE
B01AA12
KEGG ID
D07969
Wikipedia Title
Fluindione

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
F436000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1871014  H Acceptors
H Donor LogD (pH = 5.5) 1.6956835 
LogD (pH = 7.4) 0.11838153  Log P 3.0236073 
Molar Refractivity 65.4499 cm3 Polarizability 24.478012 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - F436000 external link
A vitamin K antagonist with anticoagulant applications

REFERENCES

REFERENCES

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  • • Streiff, M., et al.: Am. J. Hematol., 81, 684 (2006)
  • • Vilar, S., et al.: J. Med. Chem., 49, 1118 (2006)
  • • Tavassoli, N., et al.: Eur. J. Clin. Pharmacol., 63, 221 (2006)
  • • Bodin, L., et al.: J. Thromb. Haemost., 6, 1436 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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