CAS RN: 890085-08-2
(S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol
- Product code: SSC-200839
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 | Shanghai | Inquiry |
890085-08-2 / (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanol
Basic Information
CAS
890085-08-2
Multi CAS
No
Molecular Formula
C8F4H6O
Molecular Weight
194.130000
Exact Mass
194.035477
InChI
InChI=1S/C8H6F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H/t7-/m0/s1
InChIKey
BDQHSIMDNYIOMB-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.41
TPSA
20.23
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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