CAS RN: 89803-70-3
2,2′-BIS(TRIFLUOROMETHYL)-4,4′-DIIODOBIPHENYL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS89803-70-3
- Purity/Analytical Methods: >99.0%
89803-70-3 / 4-iodo-1-[4-iodo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
Basic Information
CAS
89803-70-3
Multi CAS
No
Molecular Formula
C14F6H6I2
Molecular Weight
542.000000
Exact Mass
541.846310
InChI
InChI=1S/C14H6F6I2/c15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H
InChIKey
OQUYDTUCILYGGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
87.32
TPSA
0.0000
LogP / Solubility
WLOGP
6.6
MLOGP
5.85
XLogP3
6.6
Consensus LogP
6.35
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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