CAS RN: 677-77-0
2-Hydroxy-2-(trifluoromethyl)-3,3,3-trifluoropropionitrile
- Product code: starshine_CAS677-77-0
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 |
677-77-0 / 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanenitrile
Basic Information
CAS
677-77-0
Multi CAS
No
Molecular Formula
C4F6HNO
Molecular Weight
193.050000
Exact Mass
192.996233
InChI
InChI=1S/C4HF6NO/c5-3(6,7)2(12,1-11)4(8,9)10/h12H
InChIKey
FIQYSBFGWWJTQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
H-bond acceptors
2
H-bond donors
1
Molar refractivity
22.67
TPSA
44.02
LogP / Solubility
WLOGP
1.37
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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HEXAFLUOROGLUTARYL CHLORIDE
- CAS RN: 678-77-3
- Product Code: starshine_CAS678-77-3
- Purity/Analytical method: >99.0%
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