CAS RN: 1211523-00-0
1-Bromo-2-ethynyl-4-trifluoromethylbenzene
- Product code: SSC-022593
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 |
1211523-00-0 / 1-bromo-2-ethynyl-4-(trifluoromethyl)benzene
1-Bromo-2-ethynyl-4-(trifluoromethyl)benzene | 2-Bromo-5-(trifluoromethyl)phenylacetylene | MFCD30529953
Basic Information
CAS
1211523-00-0
Multi CAS
No
Molecular Formula
C9H4BrF3
Molecular Weight
249.030000
Exact Mass
247.944850
SMILES
C#CC1=C(C=CC(=C1)C(F)(F)F)Br
InChI
InChI=1S/C9H4BrF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h1,3-5H
InChIKey
CSXYNSIBPRGWAW-UHFFFAOYSA-N
Synonyms
1-Bromo-2-ethynyl-4-(trifluoromethyl)benzene
2-Bromo-5-(trifluoromethyl)phenylacetylene
MFCD30529953
1-Bromo-2-ethynyl-4-trifluoromethylbenzene
SY508474
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.08
TPSA
0.0000
LogP / Solubility
WLOGP
3.45
MLOGP
3.04
XLogP3
3.7
Consensus LogP
3.4
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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