Research chemical
2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate
CAS Number: 1240528-52-2
Product details
Identity & specification
- Molecular formula
- C12H14F3N3O2
- Molecular weight
- 289.25 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
47002962
Exact Mass
289.103811
InChIKey
MTYWJIOBYGTZID-UHFFFAOYSA-N
IUPAC Name
2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyanopyrrol-2-yl)carbamate
SMILES String
CC(C)(C)n1cc(C#N)cc1NC(=O)OCC(F)(F)F
Physical Properties
Appearance
white to off-white crystalline powder
Physical State
solid
Melting Point
105.0 °C
Boiling Point
300.0 °C
Density
1.3 g/cm³
Water Solubility
low
Flash Point
185.0 °C
Show more physical data
Vapor Pressure
Estimated value, unit not specified
Autoignition Temp
400.0 °C
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
20
H-bond acceptors
5
H-bond donors
1
Rotatable bonds
2
Ring count
1
Aromatic rings
1
Topological polar surface area
67.05 Ų
Computed LogP
3.23
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
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.
Catalog Facts
Structural features
2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate is a complex organic compound featuring a trifluoroethyl carbamate group and a tert-butyl cyanopyrrole moiety. With a molecular formula of C12H14F3N3O2 and a molecular weight of 289.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
This compound is intended for research use only (RUO) as a chemical building block or a lead compound in drug discovery and development, medicinal chemistry, and synthetic organic chemistry studies.
Documentation needs
Handle with appropriate personal protective equipment (PPE) including gloves, eye protection, and a lab coat. Use in a well-ventilated area or fume hood. Avoid inhalation, ingestion, and skin contact.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Procurement notes
Sourcing context and documentation notes
Show details
Procurement notes
Sourcing context and documentation notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Package and specification
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Final lot confirmation
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supply documentation
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Quotation review
Final quote depends on quantity, lead time, destination, and supplier confirmation.
Procurement questions
Is CAS 1240528-52-2 in stock?
2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate is in stock. Estimated delivery: 5–9 business days. Submit an RFQ to confirm final price, lot specification, documentation, and destination-specific shipping terms.
How is the final price confirmed?
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Can MolGraph provide COA or SDS for CAS 1240528-52-2?
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.