Flecainide Impurity 4

CAT: 1596-AR-F09478-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F09478-01Size:10 Units

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CAS Number

2518388-47-9

Synonyms

2,3,5-Tris (2,2,2-trifluoroethoxy) benzoic acid

Molecular Formula

C13H9F9O5

Molecular Weight

416.2

API Name

Flecainide

Chemical Information

2,3,5-Tris(2,2,2-trifluoroethoxy)benzoic acid

CAS Number	2518388-47-9
PubChem CID	168442782
IUPAC Name	2,3,5-tris(2,2,2-trifluoroethoxy)benzoic acid
Molecular Formula	C13H9F9O5
Molecular Weight	416.19
XLogP	4.7
Topological Polar Surface Area	65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	488

SMILES

C1=C(C=C(C(=C1C(=O)O)OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F

InChI

InChI=1S/C13H9F9O5/c14-11(15,16)3-25-6-1-7(10(23)24)9(27-5-13(20,21)22)8(2-6)26-4-12(17,18)19/h1-2H,3-5H2,(H,23,24)

InChIKey

DGVYSFIOMZKLIN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2518388-47-9

CID: 168442782

Formula: C13H9F9O5

MW: 416.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	416.19
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	416.03062684
Monoisotopic Mass	416.03062684
Topological Polar Surface Area	65 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-O-43016	Flecainide DINitroso impurity
T0667-01	Flecainide Impurity D
RM-F120806-01	Flecainide Acetate Impurity 6
RM-F120801-01	Flecainide Acetate EP Impurity A
RM-F120805-01	Flecainide Acetate EP Impurity E
RM-F120804-01	Flecainide Acetate EP Impurity D
RM-F120802-01	Flecainide Acetate EP Impurity B
RM-F120803-01	Flecainide Acetate EP Impurity C
CS-O-40311	N-Nitroso Flecainide EP Impurity B
sc-211958	N- (2-Pyridinylmethyl) -2,5-bis (2,2,2-trifluoroethoxy) benzamide (Flecainide Impurity)