![CAS 1203685-18-0 3-[[4-(TrifluoroMethyl)phenyl]Methyl]azetidine HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1203685-18-0.gif)
CAS RN: 1203685-18-0
3-[[4-(TrifluoroMethyl)phenyl]Methyl]azetidine HCl
- Product code: SSC-021307
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1203685-18-0 / 3-[[4-(trifluoromethyl)phenyl]methyl]azetidine;hydrochloride
3-{[4-(trifluoromethyl)phenyl]methyl}azetidine hydrochloride | 3-([4-(trifluoromethyl)phenyl]methyl)azetidine hydrochloride | 3-((4-(trifluoromethyl)phenyl)methyl)azetidine hydrochloride
Basic Information
CAS
1203685-18-0
Multi CAS
Yes
Molecular Formula
C11H13ClF3N
Molecular Weight
251.670000
Exact Mass
251.068862
SMILES
C1C(CN1)CC2=CC=C(C=C2)C(F)(F)F.Cl
InChI
InChI=1S/C11H12F3N.ClH/c12-11(13,14)10-3-1-8(2-4-10)5-9-6-15-7-9;/h1-4,9,15H,5-7H2;1H
InChIKey
MBDLPYRHZMBWMZ-UHFFFAOYSA-N
Synonyms
3-{[4-(trifluoromethyl)phenyl]methyl}azetidine hydrochloride
3-([4-(trifluoromethyl)phenyl]methyl)azetidine hydrochloride
3-((4-(trifluoromethyl)phenyl)methyl)azetidine hydrochloride
RefChem:488535
958-557-9
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.76
TPSA
12.03
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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