CAS RN: 213594-77-5
3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-one
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.20250101 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS213594-77-5
- Purity/Analytical Methods: >99.0%
213594-77-5 / 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-one
Basic Information
CAS
213594-77-5
Multi CAS
No
Molecular Formula
C9H6F4O
Molecular Weight
206.140000
Exact Mass
206.035477
SMILES
C1=CC(=CC=C1C(=O)CC(F)(F)F)F
InChI
InChI=1S/C9H6F4O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
InChIKey
FWDLSJLKYUHRED-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
41.4
TPSA
17.07
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
2.8
Consensus LogP
2.79
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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