Enzalutamide Impurity Z

CAT: 1299-RM-E261226-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E261226-01Size:10 mg

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CAS Number

143782-23-4

Synonyms

4-isothiocyanato-2- (trifluoromethyl) benzonitrile

Molecular Formula

C9H3F3N2S

Molecular Weight

228.19

Target Alternative Name

Enzalutamide

Product Name Synonym

4-isothiocyanato-2- (trifluoromethyl) benzonitrile

Chemical Information

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile

CAS Number	143782-23-4
PubChem CID	11615540
IUPAC Name	4-isothiocyanato-2-(trifluoromethyl)benzonitrile
Molecular Formula	C9H3F3N2S
Molecular Weight	228.20
XLogP	3.9
Topological Polar Surface Area	68.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	324

SMILES

C1=CC(=C(C=C1N=C=S)C(F)(F)F)C#N

InChI

InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H

InChIKey

TYXKOMAQTWRDCR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 143782-23-4

CID: 11615540

Formula: C9H3F3N2S

MW: 228.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.20
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	227.99690376
Monoisotopic Mass	227.99690376
Topological Polar Surface Area	68.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	324
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