CAS RN: 898787-59-2
3-(3-BROMOPHENYL)-1,1,1-TRIFLUORO-2-PROPANONE
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.20251120 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS898787-59-2
- Purity/Analytical Methods: >99.0%
898787-59-2 / 3-(3-bromophenyl)-1,1,1-trifluoropropan-2-one
Basic Information
CAS
898787-59-2
Multi CAS
No
Molecular Formula
BC9H6ORf3
Molecular Weight
267.040000
Exact Mass
265.955410
InChI
InChI=1S/C9H6BrF3O/c10-7-3-1-2-6(4-7)5-8(14)9(11,12)13/h1-4H,5H2
InChIKey
RWJVMIDCCINQDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.91
TPSA
17.07
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
3.6
Consensus LogP
3.16
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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