CAS RN: 852569-35-8
4-amino-5-iodo-2-(trifluoromethyl)benzonitrile
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS852569-35-8
- Purity/Analytical Methods: >99.0%
852569-35-8 / 4-amino-5-iodo-2-(trifluoromethyl)benzonitrile
Basic Information
CAS
852569-35-8
Multi CAS
No
Molecular Formula
C8F3H4In2
Molecular Weight
312.030000
Exact Mass
311.937130
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)5-2-7(14)6(12)1-4(5)3-13/h1-2H,14H2
InChIKey
RJRDPZZROCNGCH-UHFFFAOYSA-N
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
53.29
TPSA
49.81
LogP / Solubility
WLOGP
2.76
MLOGP
2.45
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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