.gif)
CAS RN: 1414887-27-6
Ethyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1414887-27-6
- Purity/Analytical Methods: >99.0%
1414887-27-6 / ethyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
Basic Information
CAS
1414887-27-6
Multi CAS
No
Molecular Formula
C8H8F3NO2
Molecular Weight
207.150000
Exact Mass
207.050713
SMILES
CCOC(=O)C1=CC=C(N1)C(F)(F)F
InChI
InChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-4-6(12-5)8(9,10)11/h3-4,12H,2H2,1H3
InChIKey
XRENMYOMRGLFRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.75
TPSA
42.09
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1414889-04-5 N-[(1S,2S)-2-(diMethylaMino)-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)- Thiourea molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
N-[(1S,2S)-2-(diMethylaMino)-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)- Thiourea
- CAS RN: 1414889-04-5
- Product Code: starshine_CAS1414889-04-5
- Purity/Analytical method: >99.0%
-
N-[(1S,2S)-1,2-diphenyl-2-(1-pyrrolidinyl)ethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea
- CAS RN: 1414889-06-7
- Product Code: starshine_CAS1414889-06-7
- Purity/Analytical method: >99.0%
-
-
-
3-(3-methyl-1H-indol-2-yl)-3-oxopropanenitrile
- CAS RN: 1414944-13-0
- Product Code: SSC-051784
-
![CAS 1414889-04-5 N-[(1S,2S)-2-(diMethylaMino)-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)- Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1414889-04-5.gif)
![CAS 1414889-06-7 N-[(1S,2S)-1,2-diphenyl-2-(1-pyrrolidinyl)ethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1414889-06-7.gif)
