CAS RN: 433-19-2
1,4-Bis(trifluoromethyl)benzene
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTB1408
- Purity/Analytical Methods: >99.0%(GC)
433-19-2 / 1,4-bis(trifluoromethyl)benzene
Basic Information
CAS
433-19-2
Multi CAS
No
Molecular Formula
C8F6H4
Molecular Weight
214.110000
Exact Mass
214.021719
InChI
InChI=1S/C8H4F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
InChIKey
PDCBZHHORLHNCZ-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
6
Molar refractivity
36.45
TPSA
0.0000
LogP / Solubility
WLOGP
3.72
MLOGP
3.28
XLogP3
3.8
Consensus LogP
3.6
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
