CAS RN: 55805-13-5
3-Cyano-alpha,alpha-difluorotoluene, 3-Cyanobenzal fluoride
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.20260629 | 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS55805-13-5
- Purity/Analytical Methods: >99.0%
55805-13-5 / 3-(difluoromethyl)benzonitrile
Basic Information
CAS
55805-13-5
Multi CAS
No
Molecular Formula
C8F2H5N
Molecular Weight
153.130000
Exact Mass
153.039005
InChI
InChI=1S/C8H5F2N/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,8H
InChIKey
IIIPGVXKHUPPJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.11
TPSA
23.79
LogP / Solubility
WLOGP
2.5
MLOGP
2.19
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-1.88
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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