CAS 1289942-66-0

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Chemistry

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Also known as: 1289942-66-0, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine, Enzalutamide its-2, Mfcd22581651, 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid, 2-((3-fluoro-4-(methylcarbamoyl)phenyl)-amino)-2-methylpropanoic acid

Molecular Formula

C₁₂H₁₅FN₂O₃

Molecular Weight

254.26 g/mol

InChI Key

IAAHEGARPMZSTJ-UHFFFAOYSA-N

1 2D Structure

CAS 1289942-66-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C12H15FN2O3/c1-12(2,11(17)18)15-7-4-5-8(9(13)6-7)10(16)14-3/h4-6,15H,1-3H3,(H,14,16)(H,17,18)

2.1.3 InChI Key

IAAHEGARPMZSTJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C(=O)O)NC1=CC(=C(C=C1)C(=O)NC)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1289942-66-0

2. N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine

3. Enzalutamide Its-2

4. Mfcd22581651

5. 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic Acid

6. 2-((3-fluoro-4-(methylcarbamoyl)phenyl)-amino)-2-methylpropanoic Acid

7. 2-[[3-fluoro-4-(methylcarbamoyl)phenyl]amino]-2-methylpropanoic Acid

8. 2-(3-fluoro-4-methylcarbamoyl-phenylamino)-2-methyl-propionic Acid

9. 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methyl-propanoic Acid

10. Schembl1646774

11. Alanine, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-

12. Amy16509

13. Cs-m2260

14. Hy-i0124

15. Zinc85577566

16. Akos024262437

17. Ac-31315

18. As-10193

19. Sy116162

20. Ft-0696838

21. A850065

22. 2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoicacid

23. 2-(4-(methylcarbamoyl)-3-fluorophenylamino)-2-methylpropanoic Acid

24. 2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methyl Propanoic Acid

25. 2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropanoic Acid;2-[[3-fluoro-4-(methylcarbamoyl)phenyl]amino]-2-methylpropanoic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅FN₂O₃
Molecular Weight	254.26 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	254.10667051 g/mol
Monoisotopic Mass	254.10667051 g/mol
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	333
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