(4,4-difluorocyclohexyl)methanamine

CAS No.：

Cat. No.: SC251383

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Product Name :(4,4-difluorocyclohexyl)methanamine

Cat. No.: :SC251383

Purity / Specification :—

CAS No. :810659-05-3

MDL No. :—

Molecular Formula :C₇H₁₃F₂N

LogP :1.40

Molecular Weight :149.19

TPSA :26.0

Category :Building Blocks

HSN Code :—

SMILES Code :NCC1CCC(F)(F)CC1

Melting Point :—

InChI Key : :XAAFYIOYLLPWMM-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✓ 149.2 Da

LogP ≤ 5✓ 1.40

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

62/100

Moderate — typical building block

Predicted LogP

1.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 26.0Å² · 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.