CAS RN: 17654-70-5
4,6-Difluoro-isophthalonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250725 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS17654-70-5
- Purity/Analytical Methods: >99.0%
17654-70-5 / 4,6-difluorobenzene-1,3-dicarbonitrile
Basic Information
CAS
17654-70-5
Multi CAS
No
Molecular Formula
C8H2F2N2
Molecular Weight
164.110000
Exact Mass
164.018604
SMILES
C1=C(C(=CC(=C1C#N)F)F)C#N
InChI
InChI=1S/C8H2F2N2/c9-7-2-8(10)6(4-12)1-5(7)3-11/h1-2H
InChIKey
UAKXPKOAUDLYKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
35.79
TPSA
47.58
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.6
Consensus LogP
1.6
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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