CAS RN: 54672-11-6
2-Morpholino-5-nitrobenzotrifluoride
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.20251227 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54672-11-6
- Purity/Analytical Methods: >99.0%
54672-11-6 / 4-[4-nitro-2-(trifluoromethyl)phenyl]morpholine
Basic Information
CAS
54672-11-6
Multi CAS
No
Molecular Formula
C11F3H11N2O3
Molecular Weight
276.210000
Exact Mass
276.072177
InChI
InChI=1S/C11H11F3N2O3/c12-11(13,14)9-7-8(16(17)18)1-2-10(9)15-3-5-19-6-4-15/h1-2,7H,3-6H2
InChIKey
INQHSXGCAZQBBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.13
TPSA
55.61
LogP / Solubility
WLOGP
2.45
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Product Code: SSC-162469
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