CAS RN: 717-85-1
4-(perfluoroethoxy)benzenamine
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS717-85-1
- Purity/Analytical Methods: >99.0%
717-85-1 / 4-(1,1,2,2,2-pentafluoroethoxy)aniline
Basic Information
CAS
717-85-1
Multi CAS
No
Molecular Formula
C8F5H6NO
Molecular Weight
227.130000
Exact Mass
227.036955
InChI
InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,14H2
InChIKey
MDODMMABKXPUEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.48
TPSA
35.25
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
3.1
Consensus LogP
2.79
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-aMino-6-benzylpyriMidin-4(1H)-one
- CAS RN: 717-88-4
- Product Code: starshine_CAS717-88-4
- Purity/Analytical method: >99.0%
-
-
-
-
-
Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
- CAS RN: 720-01-4
- Product Code: SSC-181535
