1-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)benzene

CAS No.：

Cat. No.: SC251210

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Product Name :1-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)benzene

Cat. No.: :SC251210

Purity / Specification :—

CAS No. :886500-35-2

MDL No. :—

Molecular Formula :C₉H₈BrF₃O₂

LogP :3.60

Molecular Weight :285.06

TPSA :18.5

Category :CRO / Contract Research

HSN Code :—

SMILES Code :COC1=C(C=CC(=C1)OC(F)(F)F)CBr

Melting Point :—

InChI Key : :JNWHGFGOMOVIMV-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✓ 285.1 Da

LogP ≤ 5✓ 3.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

77/100

Good drug-like profile

Predicted LogP

3.60log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 18.5Å² · 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.