![CAS 1385694-63-2 Methyl 4-Oxo-1-[3-(trifluoromethyl)phenyl]cyclohexanecarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1385694-63-2.gif)
CAS RN: 1385694-63-2
Methyl 4-Oxo-1-[3-(trifluoromethyl)phenyl]cyclohexanecarboxylate
- Product code: SSC-048556
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1385694-63-2 / methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxylate
Basic Information
CAS
1385694-63-2
Multi CAS
No
Molecular Formula
C15H15F3O3
Molecular Weight
300.270000
Exact Mass
300.097329
SMILES
COC(=O)C1(CCC(=O)CC1)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C15H15F3O3/c1-21-13(20)14(7-5-12(19)6-8-14)10-3-2-4-11(9-10)15(16,17)18/h2-4,9H,5-8H2,1H3
InChIKey
SQTVUZSDDOWMDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.61
TPSA
43.37
LogP / Solubility
WLOGP
3.26
MLOGP
2.88
XLogP3
2.6
Consensus LogP
2.91
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
METHYL 1-(2-NITROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE
- CAS RN: 1385694-64-3
- Product Code: SSC-048557
-
METHYL 1-(3,4-DIMETHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE
- CAS RN: 1385694-65-4
- Product Code: SSC-048558
-
1-(2-Nitrophenyl)-4-oxocyclohexanecarboxylic Acid
- CAS RN: 1385694-66-5
- Product Code: SSC-048559
-
METHYL 1-(2-BROMOPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE
- CAS RN: 1385694-67-6
- Product Code: SSC-048560
-
Methyl 1-(2-Methoxyphenyl)-4-oxocyclohexanecarboxylate
- CAS RN: 1385694-68-7
- Product Code: SSC-048561
-
Methyl 4-Oxo-1-(o-tolyl)cyclohexanecarboxylate
- CAS RN: 1385694-69-8
- Product Code: SSC-048562
