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CAS 2456414-49-4 1-Benzyl-3-[2-(trifluoromethyl)phenyl]piperazine molecular structure lightbox
CAS RN: 2456414-49-4

1-Benzyl-3-[2-(trifluoromethyl)phenyl]piperazine

  • Product code: SSC-119329
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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: 0.1g
  • 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 2456414-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

2456414-49-4 / 1-benzyl-3-[2-(trifluoromethyl)phenyl]piperazine

Standard CAS: 2456414-49-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2456414-49-4
Multi CAS
No
Molecular Formula
C18H19F3N2
Molecular Weight
320.400000
Exact Mass
320.150033
SMILES
C1CN(CC(N1)C2=CC=CC=C2C(F)(F)F)CC3=CC=CC=C3
InChI
InChI=1S/C18H19F3N2/c19-18(20,21)16-9-5-4-8-15(16)17-13-23(11-10-22-17)12-14-6-2-1-3-7-14/h1-9,17,22H,10-13H2
InChIKey
AHXWQJPOVRDZLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
83.91
TPSA
15.27

LogP / Solubility

WLOGP
3.85
MLOGP
3.4
XLogP3
3.5
Consensus LogP
3.58
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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