CAS RN: 1033805-25-2
(R)-1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
- Product code: SSC-004894
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1033805-25-2 / (1R)-1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
(R)-1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol | (1r)-1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethan-1-ol | MFCD30742907
Basic Information
CAS
1033805-25-2
Multi CAS
Yes
Molecular Formula
C8H5BrClF3O
Molecular Weight
289.470000
Exact Mass
287.916440
SMILES
C1=CC(=C(C=C1Cl)Br)[C@H](C(F)(F)F)O
InChI
InChI=1S/C8H5BrClF3O/c9-6-3-4(10)1-2-5(6)7(14)8(11,12)13/h1-3,7,14H/t7-/m1/s1
InChIKey
KNGKJEAJYVSAIV-SSDOTTSWSA-N
Synonyms
(R)-1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethanol
(1r)-1-(2-bromo-4-chlorophenyl)-2,2,2-trifluoroethan-1-ol
MFCD30742907
SCHEMBL610499
SCHEMBL30027153
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.17
TPSA
20.23
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
3.5
Consensus LogP
3.49
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly 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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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