![CAS 2222094-18-8 2-Propanol, 1-[bis(phenylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222094-18-8.gif)
CAS RN: 2222094-18-8
2-Propanol, 1-[bis(phenylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]-
Product Availability
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12 package records12 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250419 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS2222094-18-8
- Purity/Analytical Methods: >99.0%
2222094-18-8 / 1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
Basic Information
CAS
2222094-18-8
Multi CAS
No
Molecular Formula
C24H24F3NO2
Molecular Weight
415.400000
Exact Mass
415.175913
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(COC3=CC=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C24H24F3NO2/c25-24(26,27)21-11-13-23(14-12-21)30-18-22(29)17-28(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-14,22,29H,15-18H2
InChIKey
LGTYABNNHILKHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
109.94
TPSA
32.7
LogP / Solubility
WLOGP
5.15
MLOGP
4.56
XLogP3
5.2
Consensus LogP
4.97
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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