![CAS 1385694-77-8 4-Oxo-1-[3-(trifluoromethyl)phenyl]cyclohexanecarboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1385694-77-8.gif)
CAS RN: 1385694-77-8
4-Oxo-1-[3-(trifluoromethyl)phenyl]cyclohexanecarboxylic Acid
- Product code: SSC-048569
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 |
1385694-77-8 / 4-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
Basic Information
CAS
1385694-77-8
Multi CAS
No
Molecular Formula
C14H13F3O3
Molecular Weight
286.250000
Exact Mass
286.081679
SMILES
C1CC(CCC1=O)(C2=CC(=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H13F3O3/c15-14(16,17)10-3-1-2-9(8-10)13(12(19)20)6-4-11(18)5-7-13/h1-3,8H,4-7H2,(H,19,20)
InChIKey
UPDOBMFRXJMTIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.23
TPSA
54.37
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
2.3
Consensus LogP
2.76
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
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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![CAS 1385696-33-2 1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1385696-33-2.gif)
