CAS RN: 51800-98-7
3-(Trifluoroacetyl)-D-camphor
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: LINT921564
51800-98-7 / 1,7,7-trimethyl-3-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
Basic Information
CAS
51800-98-7
Multi CAS
Yes
Molecular Formula
C12F3H15O2
Molecular Weight
248.240000
Exact Mass
248.102414
InChI
InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3
InChIKey
ISLOIHOAZDSEAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.17
TPSA
34.14
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.28
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
5
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