1-iodo-4-[4-(trifluoromethoxy)phenoxy]benzene

CAS No.：

Cat. No.: SC25952

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Product Name :1-iodo-4-[4-(trifluoromethoxy)phenoxy]benzene

Cat. No.: :SC25952

Purity / Specification :—

CAS No. :873203-37-3

MDL No. :—

Molecular Formula :C₁₃H₈F₃IO₂

LogP :5.30

Molecular Weight :380.11

TPSA :18.5

Category :Building Blocks

HSN Code :—

SMILES Code :C1=CC(=CC=C1OC2=CC=C(C=C2)I)OC(F)(F)F

Melting Point :—

InChI Key : :YRGFOYJINYGKDE-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

✗ FAIL

MW ≤ 500 Da✓ 380.1 Da

LogP ≤ 5✗ 5.30

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

63/100

Moderate — typical building block

Predicted LogP

5.30log units

Highly 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.