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2-{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid
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ChemBase ID:
177585
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Molecular Formular:
C16H13F4NO2
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Molecular Mass:
327.2735328
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Monoisotopic Mass:
327.08824154
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SMILES and InChIs
SMILES:
c1(cc(c(c(c1F)Nc1ccc(cc1CC(=O)O)CC)F)F)F
Canonical SMILES:
CCc1ccc(c(c1)CC(=O)O)Nc1c(F)c(F)cc(c1F)F
InChI:
InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
InChIKey:
ZEXGDYFACFXQPF-UHFFFAOYSA-N
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Cite this record
CBID:177585 http://www.chembase.cn/molecule-177585.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid
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IUPAC Traditional name
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{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid
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Synonyms
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5-Ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]benzeneacetic Acid
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Robenacoxib
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6524947
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.735026
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LogD (pH = 7.4)
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1.2557254
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Log P
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4.5797176
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Molar Refractivity
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76.3596 cm3
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Polarizability
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27.827288 Å3
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • McCormack, K., et al.: Drugs, 41, 533 (1991)
- • Giraudel, J., et al.: Br. J. Pharmacol., 146, 642 (1991)
- • Brune, K., et al.: Rheumatology, 46, 911 (1991)
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PATENTS
PATENTS
PubChem Patent
Google Patent