CAS RN: 1021088-29-8
2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
- Product code: SSC-003364
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 | Shenzhen | Inquiry |
1021088-29-8 / 2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline | MFCD11154239 | WQB08829
Basic Information
CAS
1021088-29-8
Multi CAS
No
Molecular Formula
C10H12F3N
Molecular Weight
203.200000
Exact Mass
203.092184
SMILES
CC1=C(C(=CC=C1)NCC(F)(F)F)C
InChI
InChI=1S/C10H12F3N/c1-7-4-3-5-9(8(7)2)14-6-10(11,12)13/h3-5,14H,6H2,1-2H3
InChIKey
WCQIIAOZKJTSSO-UHFFFAOYSA-N
Synonyms
2,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
MFCD11154239
WQB08829
AKOS000258478
SY183066
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.46
TPSA
12.03
LogP / Solubility
WLOGP
3.28
MLOGP
2.88
XLogP3
3.7
Consensus LogP
3.29
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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