CAS RN: 1095188-12-7
Benzonitrile, 4-amino-3-fluoro-2-(trifluoromethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1095188-12-7
- Purity/Analytical Methods: >99.0%
1095188-12-7 / 4-amino-3-fluoro-2-(trifluoromethyl)benzonitrile
4-amino-3-fluoro-2-(trifluoromethyl)benzonitrile | Benzonitrile, 4-amino-3-fluoro-2-(trifluoromethyl)- | SCHEMBL11939273
Basic Information
CAS
1095188-12-7
Multi CAS
No
Molecular Formula
C8H4F4N2
Molecular Weight
204.120000
Exact Mass
204.031061
SMILES
C1=CC(=C(C(=C1C#N)C(F)(F)F)F)N
InChI
InChI=1S/C8H4F4N2/c9-7-5(14)2-1-4(3-13)6(7)8(10,11)12/h1-2H,14H2
InChIKey
OWIGNTFYLJUGDK-UHFFFAOYSA-N
Synonyms
4-amino-3-fluoro-2-(trifluoromethyl)benzonitrile
Benzonitrile, 4-amino-3-fluoro-2-(trifluoromethyl)-
SCHEMBL11939273
OWIGNTFYLJUGDK-UHFFFAOYSA-N
AT29743
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.53
TPSA
49.81
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.33
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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