Chemical identity

RUK6A4RQ7D

CAS 173676-60-3 · C21H19ClF3NO2

01Identity

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

Lazychem IDLC-13789
PubChem CID9844407
NameRUK6A4RQ7D
CAS RN173676-60-3
Molecular formulaC21H19ClF3NO2
Molecular weight409.83 g/mol
IUPAC name(S)-2-(5-chloro-2-((4-methoxybenzyl)amino)phenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
InChIKeyBXJWOBQJYQHISM-FQEVSTJZSA-N

02Structure identifiers

2D structurePubChem CID 9844407
Two-dimensional chemical structure of RUK6A4RQ7D, CAS 173676-60-3
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCOC1=CC=C(C=C1)CNC2=C(C=C(C=C2)Cl)[C@@](C#CC3CC3)(C(F)(F)F)O
InChINot listed
Formula from structureC21H19ClF3NO2
Molecular weight from structure409.83 g/mol

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible 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 RUK6A4RQ7D 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 RUK6A4RQ7D, 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
C21H18ClF3N2O3
Candidate SMILES
COc1ccc(CN(N=O)c2ccc(Cl)cc2[C@@](O)(C#CC2CC2)C(F)(F)F)cc1

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.

05India 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 173676-60-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 173676-60-3 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.

06Names and relationships

Associated parent compound

Efavirenz

View associated product family

Other names

  • Efavirenz Impurity 14
  • (2S)-2-(5-Chloro-2-((4-methoxyphenyl)methylamino)phenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
  • RUK6A4RQ7D
  • SD-572
  • (alphaS)-5-Chloro-alpha-(2-cyclopropylethynyl)-2-(((4-methoxyphenyl)methyl)amino)-alpha-(trifluoromethyl)benzenemethanol
  • Benzenemethanol, 5-chloro-alpha-(2-cyclopropylethynyl)-2-(((4-methoxyphenyl)methyl)amino)-alpha-(trifluoromethyl)-, (alphaS)-
  • RefChem:196452
  • 173676-60-3
  • UNII-RUK6A4RQ7D
  • (S)-5-Chloro-alpha-(cyclopropylacetenyl)-2-[((4-methoxyphenyl)methyl)amino]-alpha-(trifluoromethyl)benzenemethanol
  • (S)-5-Chloro-a-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-a-(trifluoromethyl)benzenemethanol
  • (S)-5-Chloro-alpha-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-alpha-(trifluoromethyl)benzenemet

Related records from the same parent family

07Documented 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.

08Sources