Fluralaner Impurity 3

CAT: 1596-AR-F10504-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F10504-02Size:25 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2382920-52-5

Molecular Formula

C13H14F3N3O3

Molecular Weight

317.27

API Name

Fluralaner

Chemical Information

4-((hydroxyimino)methyl)-2-methyl-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)benzamide

CAS Number	2382920-52-5
PubChem CID	170943873
IUPAC Name	4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
Molecular Formula	C13H14F3N3O3
Molecular Weight	317.26
XLogP	1.7
Topological Polar Surface Area	90.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	426

SMILES

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

InChI

InChI=1S/C13H14F3N3O3/c1-8-4-9(5-19-22)2-3-10(8)12(21)17-6-11(20)18-7-13(14,15)16/h2-5,22H,6-7H2,1H3,(H,17,21)(H,18,20)/b19-5+

InChIKey

NRQWSJIRDVDQHN-PTXOJBNSSA-N

Chemical Structure

2D Structure

CAS: 2382920-52-5

CID: 170943873

Formula: C13H14F3N3O3

MW: 317.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	317.26
XLogP3	1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	317.09872580
Monoisotopic Mass	317.09872580
Topological Polar Surface Area	90.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	426
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