CAS RN: 886371-51-3
4-(1-AMINO-2,2,2-TRIFLUORO-ETHYL)-PHENYLAMINE
- Product code: SSC-199931
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
886371-51-3 / 4-(1-amino-2,2,2-trifluoroethyl)aniline
Basic Information
CAS
886371-51-3
Multi CAS
No
Molecular Formula
C8F3H9N2
Molecular Weight
190.170000
Exact Mass
190.071783
InChI
InChI=1S/C8H9F3N2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,7H,12-13H2
InChIKey
OBHDPXUAHBSVPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.84
TPSA
52.04
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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