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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1372103-92-8 / 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrochloride
Basic Information
CAS
1372103-92-8
Multi CAS
No
Molecular Formula
C7H11ClF3NO
Molecular Weight
217.610000
Exact Mass
217.048126
SMILES
C1CNCCC1C(=O)C(F)(F)F.Cl
InChI
InChI=1S/C7H10F3NO.ClH/c8-7(9,10)6(12)5-1-3-11-4-2-5;/h5,11H,1-4H2;1H
InChIKey
CAKJJXHURHQPRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.9
TPSA
29.1
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.95
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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