CAS RN: 122243-30-5
2-(3-bromophenyl)-1,1,1-trifluoropropan-2-ol
- Product code: SSC-025226
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 | Beijing | Inquiry |
122243-30-5 / 2-(3-bromophenyl)-1,1,1-trifluoropropan-2-ol
Basic Information
CAS
122243-30-5
Multi CAS
No
Molecular Formula
C9H8BrF3O
Molecular Weight
269.060000
Exact Mass
267.971060
SMILES
CC(C1=CC(=CC=C1)Br)(C(F)(F)F)O
InChI
InChI=1S/C9H8BrF3O/c1-8(14,9(11,12)13)6-3-2-4-7(10)5-6/h2-5,14H,1H3
InChIKey
NSFHTONABRSTTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.77
TPSA
20.23
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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