CAS RN: 957372-61-1
Benzonitrile, 4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS957372-61-1
- Purity/Analytical Methods: >99.0%
957372-61-1 / 4-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzonitrile
Basic Information
CAS
957372-61-1
Multi CAS
Yes
Molecular Formula
BC9H4NORf4
Molecular Weight
298.030000
Exact Mass
296.941240
InChI
InChI=1S/C9H4BrF4NO/c10-8(11,12)9(13,14)16-7-3-1-6(5-15)2-4-7/h1-4H
InChIKey
QVIHMMQJDBFCHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
50.61
TPSA
33.02
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.9
Consensus LogP
3.51
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
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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