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
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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.
1034921-55-5 / 3,3-difluoro-2,2-dimethylinden-1-one
3,3-Difluoro-2,2-dimethyl-1-indanone | 3,3-difluoro-2,2-dimethylinden-1-one | MFCD20482497
Basic Information
CAS
1034921-55-5
Multi CAS
Yes
Molecular Formula
C11H10F2O
Molecular Weight
196.190000
Exact Mass
196.069971
SMILES
CC1(C(=O)C2=CC=CC=C2C1(F)F)C
InChI
InChI=1S/C11H10F2O/c1-10(2)9(14)7-5-3-4-6-8(7)11(10,12)13/h3-6H,1-2H3
InChIKey
UNFRJPPMTNOXKL-UHFFFAOYSA-N
Synonyms
3,3-Difluoro-2,2-dimethyl-1-indanone
3,3-difluoro-2,2-dimethylinden-1-one
MFCD20482497
C11H10F2O
3,3-difluoro-2,2-dimethyl-indan-1-one
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
48.45
TPSA
17.07
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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