4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
CAS No.：
Cat. No.: SC251379
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Product Name :4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
Cat. No.: :SC251379
Purity / Specification :—
CAS No. :131341-86-1
MDL No. :—
Molecular Formula :C12H6F2N2O2
LogP :2.60
Molecular Weight :248.19
TPSA :58.0
Category :CRO / Contract Research
HSN Code :—
SMILES Code :N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2
Melting Point :199.8 °C
InChI Key : :MUJOIMFVNIBMKC-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 248.2 Da
LogP ≤ 5✓ 2.60
HBD ≤ 5✓ 1
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i89/100
Excellent drug-like profile
Predicted LogP
i2.60log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 58.0Ų · 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.