CAS RN: 446-49-1
2-FLUOROETHYLBENZENE
Product Availability
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7 package records5 with current stock2 grade groups
- Product code: starshine_CAS446-49-1
- Purity/Analytical Methods: >99.0%
446-49-1 / 2-fluoroethylbenzene
Basic Information
CAS
446-49-1
Multi CAS
Yes
Molecular Formula
C8FH9
Molecular Weight
124.150000
Exact Mass
124.068828
InChI
InChI=1S/C8H9F/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
VEEYKGRLIXCNCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
36.12
TPSA
0.0000
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2.7
Consensus LogP
2.28
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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