![CAS 73790-20-2 1,2-Ethanedione, 1,2-bis[4-(trifluoromethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/73790-20-2.gif)
CAS RN: 73790-20-2
1,2-Ethanedione, 1,2-bis[4-(trifluoromethyl)phenyl]-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS73790-20-2
- Purity/Analytical Methods: >99.0%
73790-20-2 / 1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-dione
Basic Information
CAS
73790-20-2
Multi CAS
No
Molecular Formula
C16F6H8O2
Molecular Weight
346.220000
Exact Mass
346.042848
InChI
InChI=1S/C16H8F6O2/c17-15(18,19)11-5-1-9(2-6-11)13(23)14(24)10-3-7-12(8-4-10)16(20,21)22/h1-8H
InChIKey
WHTKSZOXPDAVMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
71.55
TPSA
34.14
LogP / Solubility
WLOGP
4.79
MLOGP
4.23
XLogP3
5.1
Consensus LogP
4.71
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 73793-68-7
- Product Code: starshine_CAS73793-68-7
- Purity/Analytical method: >99.0%
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