CAS RN: 220227-74-7
3′,4′,5′-TRIFLUOROPROPIOPHENONE
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.20250415 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS220227-74-7
- Purity/Analytical Methods: >99.0%
220227-74-7 / 1-(3,4,5-trifluorophenyl)propan-1-one
Basic Information
CAS
220227-74-7
Multi CAS
No
Molecular Formula
C9H7F3O
Molecular Weight
188.150000
Exact Mass
188.044899
SMILES
CCC(=O)C1=CC(=C(C(=C1)F)F)F
InChI
InChI=1S/C9H7F3O/c1-2-8(13)5-3-6(10)9(12)7(11)4-5/h3-4H,2H2,1H3
InChIKey
VKEOHMCVBFCMSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.94
TPSA
17.07
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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