2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene

CAS No.：

Cat. No.: SC251335

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Product Name :2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene

Cat. No.: :SC251335

Purity / Specification :—

CAS No. :886499-54-3

MDL No. :—

Molecular Formula :C₈H₇BrClFO

LogP :3.20

Molecular Weight :253.50

TPSA :9.2

Category :CDMO

HSN Code :—

SMILES Code :COC1=C(C(=C(C=C1)F)CBr)Cl

Melting Point :—

InChI Key : :BIXHHCSLGATAOQ-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✓ 253.5 Da

LogP ≤ 5✓ 3.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

73/100

Good drug-like profile

Predicted LogP

3.20log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 9.2Å² · 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.