CAS RN: 1208075-82-4
1-(2-Bromo-6-fluoro-phenyl)-2,2,2-trifluoro-ethanone
- Product code: SSC-022106
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 | Shenzhen | Inquiry |
1208075-82-4 / 1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethanone
1-(2-Bromo-6-fluoro-phenyl)-2,2,2-trifluoro-ethanone | 1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethanone | MFCD12547809
Basic Information
CAS
1208075-82-4
Multi CAS
No
Molecular Formula
C8H3BrF4O
Molecular Weight
271.010000
Exact Mass
269.930340
SMILES
C1=CC(=C(C(=C1)Br)C(=O)C(F)(F)F)F
InChI
InChI=1S/C8H3BrF4O/c9-4-2-1-3-5(10)6(4)7(14)8(11,12)13/h1-3H
InChIKey
VIAZLBYMYOENQS-UHFFFAOYSA-N
Synonyms
1-(2-Bromo-6-fluoro-phenyl)-2,2,2-trifluoro-ethanone
1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethanone
MFCD12547809
1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethan-1-one
2'-Bromo-2,2,2,6'-tetrafluoroacetophenone
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.49
TPSA
17.07
LogP / Solubility
WLOGP
3.33
MLOGP
2.94
XLogP3
3.5
Consensus LogP
3.26
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
