4-chloro-1-(4-fluorophenyl)butan-1-one

CAS No.：

Cat. No.: SC251588

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Product Name :4-chloro-1-(4-fluorophenyl)butan-1-one

Cat. No.: :SC251588

Purity / Specification :—

CAS No. :3874-54-2

MDL No. :—

Molecular Formula :C₁₀H₁₀ClFO

LogP :2.60

Molecular Weight :200.64

TPSA :17.1

Category :API Impurities

HSN Code :—

SMILES Code :C1=CC(=CC=C1C(=O)CCCCl)F

Melting Point :—

InChI Key : :HXAOUYGZEOZTJO-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✓ 200.6 Da

LogP ≤ 5✓ 2.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

2.60log 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.