CAS RN: 1108745-25-0
5-(3,5-difluorobenzyl)-2-fluorobenzonitrile
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.20250906 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-011810
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1108745-25-0 / 5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile
5-(3,5-difluorobenzyl)-2-fluorobenzonitrile | RefChem:529711 | 849-911-2
Basic Information
CAS
1108745-25-0
Multi CAS
No
Molecular Formula
C14H8F3N
Molecular Weight
247.210000
Exact Mass
247.060884
SMILES
C1=CC(=C(C=C1CC2=CC(=CC(=C2)F)F)C#N)F
InChI
InChI=1S/C14H8F3N/c15-12-5-10(6-13(16)7-12)3-9-1-2-14(17)11(4-9)8-18/h1-2,4-7H,3H2
InChIKey
RWGYBBYLYLUHJF-UHFFFAOYSA-N
Synonyms
5-(3,5-difluorobenzyl)-2-fluorobenzonitrile
RefChem:529711
849-911-2
5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile
MFCD28129097
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.28
TPSA
23.79
LogP / Solubility
WLOGP
3.57
MLOGP
3.14
XLogP3
3.9
Consensus LogP
3.54
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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