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CAS 1197237-16-3 2-(3-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1197237-16-3

2-(3-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE HYDROCHLORIDE

  • Product code: SSC-020461
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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: 0.25g
  • 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 1197237-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1197237-16-3 / 2-[3-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride

2-(3-(trifluoromethyl)phenyl)pyrrolidine hydrochloride | MFCD08456905 | 2-[3-(TRIFLUOROMETHYL)PHENYL]PYRROLIDINE HYDROCHLORIDE

Standard CAS: 1197237-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197237-16-3
Multi CAS
No
Molecular Formula
C11H13ClF3N
Molecular Weight
251.670000
Exact Mass
251.068862
SMILES
C1CC(NC1)C2=CC(=CC=C2)C(F)(F)F.Cl
InChI
InChI=1S/C11H12F3N.ClH/c12-11(13,14)9-4-1-3-8(7-9)10-5-2-6-15-10;/h1,3-4,7,10,15H,2,5-6H2;1H
InChIKey
OOVCTWAUBWYSDD-UHFFFAOYSA-N
Synonyms
2-(3-(trifluoromethyl)phenyl)pyrrolidine hydrochloride MFCD08456905 2-[3-(TRIFLUOROMETHYL)PHENYL]PYRROLIDINE HYDROCHLORIDE 2-[3-(trifluoromethyl)phenyl]pyrrolidine;hydrochloride 2-(3-(TRIFLUOROMETHYL)PHENYL)PYRROLIDINE HCL

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
58.67
TPSA
12.03

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.55
Consensus LogP
3.41
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-1.73

Drug-likeness / Medicinal Chemistry

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

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