1-(4-bromo-2,5-difluorophenyl)ethanone

CAS No.：

Cat. No.: SC251007

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Product Name :1-(4-bromo-2,5-difluorophenyl)ethanone

Cat. No.: :SC251007

Purity / Specification :—

CAS No. :123942-11-0

MDL No. :MFCD1552689

Molecular Formula :C₈H₅BrF₂O

LogP :2.50

Molecular Weight :235.03

TPSA :17.1

Category :Building Blocks

HSN Code :—

SMILES Code :CC(=O)C1=CC(=C(C=C1F)Br)F

Melting Point :—

InChI Key : :JPTNTBSBJPCXGI-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✓ 235.0 Da

LogP ≤ 5✓ 2.50

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

77/100

Good drug-like profile

Predicted LogP

2.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 17.1Å² · 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.