CAS RN: 80866-87-1
2-Methoxy-2-phenyl-3,3,3-trifluoropropionitrile
- Product code: SSC-189499
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
80866-87-1 / 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile
Basic Information
CAS
80866-87-1
Multi CAS
Yes
Molecular Formula
C10F3H8NO
Molecular Weight
215.170000
Exact Mass
215.055798
InChI
InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
UBOJBAYKXZRZHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.8
TPSA
33.02
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.5
Consensus LogP
2.47
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
