CAS RN: 284027-34-5
Isoquinoline, 1,2,3,4-tetrahydro-2-(trifluoroacetyl)-7-(trifluoroMethyl)-
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260428 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINI926891
284027-34-5 / 2,2,2-trifluoro-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Basic Information
CAS
284027-34-5
Multi CAS
No
Molecular Formula
C12H9F6NO
Molecular Weight
297.200000
Exact Mass
297.058833
SMILES
C1CN(CC2=C1C=CC(=C2)C(F)(F)F)C(=O)C(F)(F)F
InChI
InChI=1S/C12H9F6NO/c13-11(14,15)9-2-1-7-3-4-19(6-8(7)5-9)10(20)12(16,17)18/h1-2,5H,3-4,6H2
InChIKey
OZLKEHFVMNOUHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
56.62
TPSA
20.31
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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