Chemical identity

Enzalutamide II Impurity / 2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid

CAS 1289942-66-0 · C12H15FN2O3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-14163
PubChem CID67106897
NameEnzalutamide II Impurity / 2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid
CAS RN1289942-66-0
Molecular formulaC12H15FN2O3
Molecular weight254.26 g/mol
IUPAC name2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid
InChIKeyIAAHEGARPMZSTJ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 67106897
Two-dimensional chemical structure of Enzalutamide II Impurity / 2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid, CAS 1289942-66-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)(C(=O)O)NC1=CC(=C(C=C1)C(=O)NC)F
InChINot listed
Formula from structureC12H15FN2O3
Molecular weight from structure254.26 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Enzalutamide II Impurity / 2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Enzalutamide II Impurity / 2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C12H14FN3O4
Candidate SMILES
CNC(=O)c1ccc(N(N=O)C(C)(C)C(=O)O)cc1F

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1289942-66-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1289942-66-0 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Enzalutamide

View API and impurity family

Other names

  • 2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid
  • 1289942-66-0
  • RefChem:448205
  • 807-437-3
  • N-[3-Fluoro-4-[(MethylaMino)carbonyl]phenyl]-2-Methylalanine
  • Enzalutamide ITS-2
  • MFCD22581651
  • Alanine, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-
  • 2-[3-Fluoro-4-(methylcarbamoyl)anilino]-2-methyl-propanoic acid
  • IAAHEGARPMZSTJ-UHFFFAOYSA-N
  • 2-(3-Fluoro-4-methylcarbamoyl-phenylamino)-2-methyl-propionic acid
  • JCC83UDJ8G

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources