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CAS 1203684-79-0 3-(2-(TRIFLUOROMETHYL)PHENYL)AZETIDINE HCL molecular structure lightbox
CAS RN: 1203684-79-0

3-(2-(TRIFLUOROMETHYL)PHENYL)AZETIDINE HCL

  • Product code: SSC-021299
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1203684-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1203684-79-0 / 3-[2-(trifluoromethyl)phenyl]azetidine;hydrochloride

3-(2-(Trifluoromethyl)phenyl)azetidine hydrochloride | 3-[2-(TRIFLUOROMETHYL)PHENYL]AZETIDINE HYDROCHLORIDE | RefChem:490575

Standard CAS: 1203684-79-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1203684-79-0
Multi CAS
No
Molecular Formula
C10H11ClF3N
Molecular Weight
237.650000
Exact Mass
237.053212
SMILES
C1C(CN1)C2=CC=CC=C2C(F)(F)F.Cl
InChI
InChI=1S/C10H10F3N.ClH/c11-10(12,13)9-4-2-1-3-8(9)7-5-14-6-7;/h1-4,7,14H,5-6H2;1H
InChIKey
ZNESKRZJTBWJKF-UHFFFAOYSA-N
Synonyms
3-(2-(Trifluoromethyl)phenyl)azetidine hydrochloride 3-[2-(TRIFLUOROMETHYL)PHENYL]AZETIDINE HYDROCHLORIDE RefChem:490575 109-149-7 MFCD08460711

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.3
TPSA
12.03

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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