![CAS 127852-29-3 (R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/127852-29-3.gif)
CAS RN: 127852-29-3
(R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHANOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260423 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS127852-29-3
- Purity/Analytical Methods: >99.0%
127852-29-3 / (1R)-1-[2-(trifluoromethyl)phenyl]ethanol
Basic Information
CAS
127852-29-3
Multi CAS
No
Molecular Formula
C9H9F3O
Molecular Weight
190.160000
Exact Mass
190.060549
SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)O
InChI
InChI=1S/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3/t6-/m1/s1
InChIKey
VGHBIJJTMFYTPY-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.08
TPSA
20.23
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-1.92
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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