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CAS 167566-34-9 1-benzyl-3-(trifluoromethyl)piperazine molecular structure lightbox
CAS RN: 167566-34-9

1-benzyl-3-(trifluoromethyl)piperazine

  • Product code: SSC-073096
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 167566-34-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

167566-34-9 / 1-benzyl-3-(trifluoromethyl)piperazine

Standard CAS: 167566-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167566-34-9
Multi CAS
No
Molecular Formula
C12H15F3N2
Molecular Weight
244.260000
Exact Mass
244.118733
SMILES
C1CN(CC(N1)C(F)(F)F)CC2=CC=CC=C2
InChI
InChI=1S/C12H15F3N2/c13-12(14,15)11-9-17(7-6-16-11)8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2
InChIKey
DEYSRYSDNZTANC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.56
TPSA
15.27

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
2.3
Consensus LogP
2.04
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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