2-bromo-1-methylideneoxy-1-(trifluoromethoxy)ethanone

CAS No.：

Cat. No.: SC261679

Available on Request

Price on Request

Bulk Inquiry

Product Name :2-bromo-1-methylideneoxy-1-(trifluoromethoxy)ethanone

Cat. No.: :SC261679

Purity / Specification :—

CAS No. :1361854-80-9

MDL No. :—

Molecular Formula :C₇H₃BrF₃NO₂

LogP :2.56

Molecular Weight :270.00

TPSA :39.2

Category :Drug Discovery

HSN Code :—

SMILES Code :O=Cc1cc(OC(F)(F)F)cnc1Br

Melting Point :—

InChI Key : :MWCVFHOZLZETFS-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 270.0 Da

LogP ≤ 5✓ 2.56

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

90/100

Excellent drug-like profile

Predicted LogP

2.56log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 39.2Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.