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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1261289-79-5 / 4,4-difluoro-3-oxobutanenitrile
Basic Information
CAS
1261289-79-5
Multi CAS
No
Molecular Formula
C4H3F2NO
Molecular Weight
119.070000
Exact Mass
119.018270
SMILES
C(C#N)C(=O)C(F)F
InChI
InChI=1S/C4H3F2NO/c5-4(6)3(8)1-2-7/h4H,1H2
InChIKey
KNAXQRABRBXMGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
21.24
TPSA
40.86
LogP / Solubility
WLOGP
0.73
MLOGP
0.64
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-2.92
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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