2-bromo-2,3-dimethyl-1-(trifluoromethoxy)cyclopropan-1-one

CAS No.：

Cat. No.: SC261681

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Product Name :2-bromo-2,3-dimethyl-1-(trifluoromethoxy)cyclopropan-1-one

Cat. No.: :SC261681

Purity / Specification :—

CAS No. :1804287-36-2

MDL No. :—

Molecular Formula :C₈H₇BrF₃NO

LogP :3.36

Molecular Weight :270.05

TPSA :22.1

Category :Drug Discovery

HSN Code :—

SMILES Code :Cc1c(OC(F)(F)F)cnc(Br)c1C

Melting Point :—

InChI Key : :UDNRCFLBXTUSBA-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✓ 3.36

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

78/100

Good drug-like profile

Predicted LogP

3.36log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 22.1Å² · 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.