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 | Beijing | Inquiry |
64465-34-5 / 1-[1,1,1,3,3,3-hexafluoro-2-(3-nitrophenyl)propan-2-yl]-3-nitrobenzene
Basic Information
CAS
64465-34-5
Multi CAS
No
Molecular Formula
C15F6H8N2O4
Molecular Weight
394.220000
Exact Mass
394.038826
InChI
InChI=1S/C15H8F6N2O4/c16-14(17,18)13(15(19,20)21,9-3-1-5-11(7-9)22(24)25)10-4-2-6-12(8-10)23(26)27/h1-8H
InChIKey
YETXOTPYXAYEMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
79.08
TPSA
86.28
LogP / Solubility
WLOGP
4.91
MLOGP
4.35
XLogP3
5.5
Consensus LogP
4.92
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
