CAS RN: 63878-68-2
1-Fluoro-2-(fluoroMethyl)-4-nitrobenzene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250610 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS63878-68-2
- Purity/Analytical Methods: >99.0%
63878-68-2 / 1-fluoro-2-(fluoromethyl)-4-nitrobenzene
Basic Information
CAS
63878-68-2
Multi CAS
Yes
Molecular Formula
C7F2H5NO2
Molecular Weight
173.120000
Exact Mass
173.028835
InChI
InChI=1S/C7H5F2NO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
InChIKey
PLHHBFNONWJIPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
37.87
TPSA
43.14
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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