![CAS 1155979-78-4 n-{[3-(Trifluoromethyl)phenyl]methyl}prop-2-enamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1155979-78-4.gif)
CAS RN: 1155979-78-4
n-{[3-(Trifluoromethyl)phenyl]methyl}prop-2-enamide
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.20250522 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1155979-78-4
- Purity/Analytical Methods: >99.0%
1155979-78-4 / N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
N-{[3-(trifluoromethyl)phenyl]methyl}prop-2-enamide | N-([3-(Trifluoromethyl)phenyl]methyl)prop-2-enamide | N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
Basic Information
CAS
1155979-78-4
Multi CAS
No
Molecular Formula
C11H10F3NO
Molecular Weight
229.200000
Exact Mass
229.071448
SMILES
C=CC(=O)NCC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C11H10F3NO/c1-2-10(16)15-7-8-4-3-5-9(6-8)11(12,13)14/h2-6H,1,7H2,(H,15,16)
InChIKey
GNPRFMAXHDFXQH-UHFFFAOYSA-N
Synonyms
N-{[3-(trifluoromethyl)phenyl]methyl}prop-2-enamide
N-([3-(Trifluoromethyl)phenyl]methyl)prop-2-enamide
N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
MFCD12091167
SCHEMBL31738385
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.49
TPSA
29.1
LogP / Solubility
WLOGP
2.51
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.34
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
1.5
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