CAS RN: 1422-36-2
5,5,5-TRIFLUORO-4-(TRIFLUOROMETHYL)PENT-3-EN-2-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.20250318 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: LINT904825
1422-36-2 / 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one
Basic Information
CAS
1422-36-2
Multi CAS
No
Molecular Formula
C6H4F6O
Molecular Weight
206.090000
Exact Mass
206.016634
SMILES
CC(=O)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C6H4F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h2H,1H3
InChIKey
NXASNTUMEFAWRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
30.87
TPSA
17.07
LogP / Solubility
WLOGP
2.63
MLOGP
2.31
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.11
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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