CAS RN: 959600-88-5
2-(4,4-Difluorocyclohexyl)acetonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250628 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS959600-88-5
- Purity/Analytical Methods: >99.0%
959600-88-5 / 2-(4,4-difluorocyclohexyl)acetonitrile
Basic Information
CAS
959600-88-5
Multi CAS
No
Molecular Formula
C8F2H11N
Molecular Weight
159.180000
Exact Mass
159.085956
InChI
InChI=1S/C8H11F2N/c9-8(10)4-1-7(2-5-8)3-6-11/h7H,1-5H2
InChIKey
YCPSRZKMHXVJDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.14
TPSA
23.79
LogP / Solubility
WLOGP
2.73
MLOGP
2.39
XLogP3
2
Consensus LogP
2.37
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-1.76
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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