CAS RN: 99696-01-2
1-(4-Trifluoromethylphenyl)-2-nitroethylene
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.20250920 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS99696-01-2
- Purity/Analytical Methods: >99.0%
99696-01-2 / 1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
Basic Information
CAS
99696-01-2
Multi CAS
Yes
Molecular Formula
C9F3H6NO2
Molecular Weight
217.140000
Exact Mass
217.035063
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-7(2-4-8)5-6-13(14)15/h1-6H/b6-5+
InChIKey
CATQYSSYYQMLHV-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.47
TPSA
43.14
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
3.2
Consensus LogP
2.92
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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