2,2-difluoro-1,3-benzodioxole-5,6-diamine

CAS No.：

Cat. No.: SC25984

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Product Name :2,2-difluoro-1,3-benzodioxole-5,6-diamine

Cat. No.: :SC25984

Purity / Specification :—

CAS No. :1744-12-3

MDL No. :MFCD04972804

Molecular Formula :C₇H₆F₂N₂O₂

LogP :1.10

Molecular Weight :188.13

TPSA :70.5

Category :Building Blocks

HSN Code :—

SMILES Code :C1=C(C(=CC2=C1OC(O2)(F)F)N)N

Melting Point :—

InChI Key : :CIEFLILRAGWNHE-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✓ 188.1 Da

LogP ≤ 5✓ 1.10

HBD ≤ 5✓ 2

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

71/100

Good drug-like profile

Predicted LogP

1.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 70.5Å² · 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.