CAS RN: 47250-53-3
2,2-Bis(3-aminophenyl)hexafluoropropane
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: ICTB1704
- Purity/Analytical Methods: >98.0%(GC)(T)
47250-53-3 / 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
Basic Information
CAS
47250-53-3
Multi CAS
No
Molecular Formula
C15F6H12N2
Molecular Weight
334.260000
Exact Mass
334.090467
InChI
InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-3-1-5-11(22)7-9)10-4-2-6-12(23)8-10/h1-8H,22-23H2
InChIKey
UVUCUHVQYAPMEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
74.6
TPSA
52.04
LogP / Solubility
WLOGP
4.26
MLOGP
3.77
XLogP3
4.5
Consensus LogP
4.18
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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