Research chemical
CAS Number: 100445-52-1
![5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one molecular structure, CAS 100445-52-1](/structure-images/100445-52-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
614722
Exact Mass
283.118399
InChIKey
MDYIVHKCHZGEHV-UHFFFAOYSA-N
IUPAC Name
5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one
SMILES String
CC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1
Water Solubility
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one is identified by CAS 100445-52-1, with molecular formula C15H16F3NO, molecular weight 283.29, InChIKey MDYIVHKCHZGEHV-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
24 mol/L
XLogP
3.9
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
20
H-bond acceptors
2
H-bond donors
1
Rotatable bonds
2
Ring count
2
Aromatic rings
1
Topological polar surface area
29.1 Ų
Computed LogP
4.39
Fragment-like structure rule
Yes
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one (CAS 100445-52-1) is an English MolGraph catalog reference, molecular formula C15H16F3NO and molecular weight 283. 29 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, synthetic chemistry workflows, bioactivity screening workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.