4-(4-fluorophenyl)-1-nitrobutan-2-one

CAS No.：

Cat. No.: SC251247

Available on Request

Price on Request

Bulk Inquiry

Product Name :4-(4-fluorophenyl)-1-nitrobutan-2-one

Cat. No.: :SC251247

Purity / Specification :—

CAS No. :3068873-06-0

MDL No. :—

Molecular Formula :C₁₀H₁₀FNO₃

LogP :1.90

Molecular Weight :211.19

TPSA :62.9

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1=CC(=CC=C1CCC(=O)C[N+](=O)[O-])F

Melting Point :—

InChI Key : :FWMGBDYCURYZPG-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✓ 211.2 Da

LogP ≤ 5✓ 1.90

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

82/100

Good drug-like profile

Predicted LogP

1.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 62.9Å² · 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.