Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1215071-21-8 / 2,2-difluorocyclopentane-1,3-dione
Basic Information
CAS
1215071-21-8
Multi CAS
No
Molecular Formula
C5H4F2O2
Molecular Weight
134.080000
Exact Mass
134.017936
SMILES
C1CC(=O)C(C1=O)(F)F
InChI
InChI=1S/C5H4F2O2/c6-5(7)3(8)1-2-4(5)9/h1-2H2
InChIKey
KDFJPHWELBEPJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
24.19
TPSA
34.14
LogP / Solubility
WLOGP
0.55
MLOGP
0.48
XLogP3
0.4
Consensus LogP
0.48
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-3.14
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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