CAS RN: 1939-19-1
N-(2,2-DIMETHYLPROPANOYL)-3-(TRIFLUOROMETHYL)ANILINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251206 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1939-19-1
- Purity/Analytical Methods: >99.0%
1939-19-1 / 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]propanamide
Basic Information
CAS
1939-19-1
Multi CAS
No
Molecular Formula
C12H14F3NO
Molecular Weight
245.240000
Exact Mass
245.102749
SMILES
CC(C)(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey
AGOPRFPFSYTJNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.53
TPSA
29.1
LogP / Solubility
WLOGP
3.69
MLOGP
3.25
XLogP3
4
Consensus LogP
3.65
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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)
-1.6
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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