CAS RN: 261945-24-8
2,5-DIFLUORO-4-(TRIFLUOROMETHYL)BENZONITRILE
- Product code: SSC-123301
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 | Hong Kong | Inquiry |
261945-24-8 / 2,5-difluoro-4-(trifluoromethyl)benzonitrile
Basic Information
CAS
261945-24-8
Multi CAS
No
Molecular Formula
C8H2F5N
Molecular Weight
207.100000
Exact Mass
207.010740
SMILES
C1=C(C(=CC(=C1F)C(F)(F)F)F)C#N
InChI
InChI=1S/C8H2F5N/c9-6-2-5(8(11,12)13)7(10)1-4(6)3-14/h1-2H
InChIKey
UIUJARXSZPKAQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
36.08
TPSA
23.79
LogP / Solubility
WLOGP
2.86
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 261945-75-9
- Product Code: SSC-123303
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