Methyl 4-chloro-3,5-difluorobenzoate

CAS No.：

Cat. No.: SC23496

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Product Name :Methyl 4-chloro-3,5-difluorobenzoate

Cat. No.: :SC23496

Purity / Specification :—

CAS No. :1261869-25-3

MDL No. :—

Molecular Formula :C₈H₅ClF₂O₂

LogP :2.60

Molecular Weight :206.57

TPSA :26.3

Category :Building Blocks

HSN Code :—

SMILES Code :COC(=O)c1cc(F)c(Cl)c(F)c1

Melting Point :—

InChI Key : :HFAJBQJJZZJJCS-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✓ 206.6 Da

LogP ≤ 5✓ 2.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

75/100

Good drug-like profile

Predicted LogP

2.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 26.3Å² · 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.