CAS RN: 1260862-43-8
4-(Difluoromethoxy)-2,6-difluorobenzonitrile
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.20251006 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1260862-43-8
- Purity/Analytical Methods: >99.0%
1260862-43-8 / 4-(difluoromethoxy)-2,6-difluorobenzonitrile
Basic Information
CAS
1260862-43-8
Multi CAS
No
Molecular Formula
C8H3F4NO
Molecular Weight
205.110000
Exact Mass
205.015076
SMILES
C1=C(C=C(C(=C1F)C#N)F)OC(F)F
InChI
InChI=1S/C8H3F4NO/c9-6-1-4(14-8(11)12)2-7(10)5(6)3-13/h1-2,8H
InChIKey
UKUBMSGIMQDVNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
37.71
TPSA
33.02
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-2.24
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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