![CAS 1270542-79-4 1-[3-Nitro-5-(trifluoromethyl)phenyl]ethylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1270542-79-4.png)
CAS RN: 1270542-79-4
1-[3-Nitro-5-(trifluoromethyl)phenyl]ethylamine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250217 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINN905235
1270542-79-4 / 1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine
Basic Information
CAS
1270542-79-4
Multi CAS
No
Molecular Formula
C9H9F3N2O2
Molecular Weight
234.170000
Exact Mass
234.061612
SMILES
CC(C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F)N
InChI
InChI=1S/C9H9F3N2O2/c1-5(13)6-2-7(9(10,11)12)4-8(3-6)14(15)16/h2-5H,13H2,1H3
InChIKey
RZBQSBXQOWBINI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.7
TPSA
69.16
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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