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CAS 118708-88-6 1-(4-Trifluoromethyl-pyridin-2-yl)-piperazine molecular structure lightbox
CAS RN: 118708-88-6

1-(4-Trifluoromethyl-pyridin-2-yl)-piperazine

  • Product code: SSC-018629
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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 118708-88-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

118708-88-6 / 1-[4-(trifluoromethyl)-2-pyridinyl]piperazine

1-[4-(trifluoromethyl)pyridin-2-yl]piperazine | 1-(4-(Trifluoromethyl)pyridin-2-yl)piperazine | 1-(4-Trifluoromethyl-pyridin-2-yl)-piperazine

Standard CAS: 118708-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118708-88-6
Multi CAS
No
Molecular Formula
C10H12F3N3
Molecular Weight
231.220000
Exact Mass
231.098332
SMILES
C1CN(CCN1)C2=NC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C10H12F3N3/c11-10(12,13)8-1-2-15-9(7-8)16-5-3-14-4-6-16/h1-2,7,14H,3-6H2
InChIKey
GRKRSFCFKGOSNB-UHFFFAOYSA-N
Synonyms
1-[4-(trifluoromethyl)pyridin-2-yl]piperazine 1-(4-(Trifluoromethyl)pyridin-2-yl)piperazine 1-(4-Trifluoromethyl-pyridin-2-yl)-piperazine Piperazine,1-[4-(trifluoromethyl)-2-pyridinyl]- MFCD00114707

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.32
TPSA
28.16

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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