CAS RN: 18087-62-2
Ethanone, 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)- (9CI)
- Product code: SSC-082164
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
18087-62-2 / 2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethanone
Basic Information
CAS
18087-62-2
Multi CAS
No
Molecular Formula
C7H6F3NO
Molecular Weight
177.120000
Exact Mass
177.040148
SMILES
CN1C=CC=C1C(=O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO/c1-11-4-2-3-5(11)6(12)7(8,9)10/h2-4H,1H3
InChIKey
AASNHBHEKFWSAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.8
TPSA
22
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 18087-75-7 3-Nitroimidazo[1,2-b]pyridazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18087-75-7(2).gif)
![CAS 18087-76-8 6-CHLORO-3-NITRO-IMIDAZO[1,2-B]PYRIDAZIN molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18087-76-8(2).gif)
