![CAS 926220-09-9 4-[2-(Trifluoromethoxy)phenyl]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/926220-09-9.gif)
CAS RN: 926220-09-9
4-[2-(Trifluoromethoxy)phenyl]benzoic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS926220-09-9
- Purity/Analytical Methods: >99.0%
926220-09-9 / 4-[2-(trifluoromethoxy)phenyl]benzoic acid
Basic Information
CAS
926220-09-9
Multi CAS
No
Molecular Formula
C14F3H9O3
Molecular Weight
282.210000
Exact Mass
282.050379
InChI
InChI=1S/C14H9F3O3/c15-14(16,17)20-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(18)19/h1-8H,(H,18,19)
InChIKey
HGPCXWLAFDSXQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.52
TPSA
46.53
LogP / Solubility
WLOGP
3.95
MLOGP
3.49
XLogP3
4.3
Consensus LogP
3.91
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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