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CAS 21767-36-2 3-(3-Trifluoromethylphenyl)pyrrolidine molecular structure lightbox
CAS RN: 21767-36-2

3-(3-Trifluoromethylphenyl)pyrrolidine

  • Product code: SSC-105066
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21767-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shanghai Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g -- 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g -- 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Hong Kong Inquiry

21767-36-2 / 3-[3-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride

Standard CAS: 21767-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21767-36-2
Multi CAS
No
Molecular Formula
C11H13ClF3N
Molecular Weight
251.670000
Exact Mass
251.068862
SMILES
C1CNCC1C2=CC(=CC=C2)C(F)(F)F.Cl
InChI
InChI=1S/C11H12F3N.ClH/c12-11(13,14)10-3-1-2-8(6-10)9-4-5-15-7-9;/h1-3,6,9,15H,4-5,7H2;1H
InChIKey
CEYJDGCARZGVDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.92
TPSA
12.03

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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