2-ethenyl-1,3-difluoro-4-methylbenzene

CAS No.：

Cat. No.: SC21142

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Product Name :2-ethenyl-1,3-difluoro-4-methylbenzene

Cat. No.: :SC21142

Purity / Specification :—

CAS No. :2228512-04-5

MDL No. :—

Molecular Formula :C₉H₈F₂

LogP :3.30

Molecular Weight :154.16

TPSA :0.0

Category :Building Blocks

HSN Code :—

SMILES Code :C=Cc1c(F)ccc(C)c1F

Melting Point :—

InChI Key : :XUGNMAUJRBMBKY-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✓ 154.2 Da

LogP ≤ 5✓ 3.30

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

54/100

Fragment / low drug-likeness

Predicted LogP

3.30log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 0.0Å² · 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.