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Flufenamate aluminum

CAT: 0013-GTR19274303-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274303-01Size:50 mg
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Description
Flufenamate aluminum is an anti-inflammatory agent.
CAS Number
16449-54-0
Smiles
O=C1[O-][Al+3]23 ([O-]C (=O) C=4C=CC=CC4[NH]2C5=CC=CC (=C5) C (F) (F) F) ([O-]C (=O) C=6C=CC=CC6[NH]3C7=CC=CC (=C7) C (F) (F) F) [NH] (C8=CC=CC (=C8) C (F) (F) F) C=9C=CC=CC19
Molecular Formula
C42H27AlF9N3O6
Molecular Weight
867.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tris(2-((3-(trifluoromethyl)phenyl)amino-kappaN)benzoato-kappaO)aluminum
CAS Number16449-54-0
PubChem CID27881
IUPAC Namealuminum tris(2-[3-(trifluoromethyl)anilino]benzoate)
Molecular FormulaC42H27AlF9N3O6
Molecular Weight867.6
Topological Polar Surface Area156
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count6
Heavy Atom Count61
Formal Charge0
Complexity340
SMILES
C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.[Al+3]
InChI
InChI=1S/3C14H10F3NO2.Al/c3*15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;/h3*1-8,18H,(H,19,20);/q;;;+3/p-3
InChIKey
OSQHGAXCVAYZPZ-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Tris(2-((3-(trifluoromethyl)phenyl)amino-kappaN)benzoato-kappaO)aluminum
CAS: 16449-54-0
CID: 27881
Formula: C42H27AlF9N3O6
MW: 867.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight867.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count6
Exact Mass867.1571525
Monoisotopic Mass867.1571525
Topological Polar Surface Area156 Ų
Heavy Atom Count61
Formal Charge0
Complexity340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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