![CAS 179334-12-4 1-[4-(Trifluoromethyl)benzoyl]piperazine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/74398800.png)
CAS RN: 179334-12-4
1-[4-(Trifluoromethyl)benzoyl]piperazine
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.20260316 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINT915925
179334-12-4 / piperazin-1-yl-[4-(trifluoromethyl)phenyl]methanone
Basic Information
CAS
179334-12-4
Multi CAS
No
Molecular Formula
C12H13F3N2O
Molecular Weight
258.240000
Exact Mass
258.097998
SMILES
C1CN(CCN1)C(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H13F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11(18)17-7-5-16-6-8-17/h1-4,16H,5-8H2
InChIKey
QBTRUOBOJNFCSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.22
TPSA
32.34
LogP / Solubility
WLOGP
1.75
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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