![CAS 1016842-93-5 3-[(2,2,2-trifluoroethoxy)methyl]benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1016842-93-5.gif)
CAS RN: 1016842-93-5
3-[(2,2,2-trifluoroethoxy)methyl]benzonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250913 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1016842-93-5
- Purity/Analytical Methods: >99.0%
1016842-93-5 / 3-(2,2,2-trifluoroethoxymethyl)benzonitrile
3-[(2,2,2-trifluoroethoxy)methyl]benzonitrile | 3-((2,2,2-Trifluoroethoxy)methyl)benzonitrile | 3-(2,2,2-trifluoroethoxymethyl)benzonitrile
Basic Information
CAS
1016842-93-5
Multi CAS
No
Molecular Formula
C10H8F3NO
Molecular Weight
215.170000
Exact Mass
215.055798
SMILES
C1=CC(=CC(=C1)C#N)COCC(F)(F)F
InChI
InChI=1S/C10H8F3NO/c11-10(12,13)7-15-6-9-3-1-2-8(4-9)5-14/h1-4H,6-7H2
InChIKey
PBGMOWBZHIDDCB-UHFFFAOYSA-N
Synonyms
3-[(2,2,2-trifluoroethoxy)methyl]benzonitrile
3-((2,2,2-Trifluoroethoxy)methyl)benzonitrile
3-(2,2,2-trifluoroethoxymethyl)benzonitrile
MFCD09948008
3-[(2,2,2-trifluoroethoxy)methyl]benzenecarbonitrile
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
46.87
TPSA
33.02
LogP / Solubility
WLOGP
2.64
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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