Fluralaner Impurity 4

CAT: 1596-AR-F10505-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F10505-02Size:25 Units

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CAS Number

2382920-54-7

Molecular Formula

C13H13ClF3N3O3

Molecular Weight

351.71

API Name

Fluralaner

Chemical Information

N-hydroxy-3-methyl-4-((2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)carbamoyl)benzimidoyl chloride

CAS Number	2382920-54-7
PubChem CID	177830797
IUPAC Name	(1Z)-N-hydroxy-3-methyl-4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]benzenecarboximidoyl chloride
Molecular Formula	C13H13ClF3N3O3
Molecular Weight	351.71
XLogP	2.8
Topological Polar Surface Area	90.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	471

SMILES

CC1=C(C=CC(=C1)/C(=N/O)/Cl)C(=O)NCC(=O)NCC(F)(F)F

InChI

InChI=1S/C13H13ClF3N3O3/c1-7-4-8(11(14)20-23)2-3-9(7)12(22)18-5-10(21)19-6-13(15,16)17/h2-4,23H,5-6H2,1H3,(H,18,22)(H,19,21)/b20-11-

InChIKey

CVEQIJRVVIKAMT-JAIQZWGSSA-N

Chemical Structure

2D Structure

CAS: 2382920-54-7

CID: 177830797

Formula: C13H13ClF3N3O3

MW: 351.71

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	351.71
XLogP3	2.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	351.0597535
Monoisotopic Mass	351.0597535
Topological Polar Surface Area	90.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	471
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes