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CAS 113845-68-4 Pyrrolidine, 1-[4-(trifluoroMethyl)phenyl]- molecular structure lightbox
CAS RN: 113845-68-4

Pyrrolidine, 1-[4-(trifluoroMethyl)phenyl]-

  • Product code: SSC-013837
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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 113845-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

113845-68-4 / 1-[4-(trifluoromethyl)phenyl]pyrrolidine

1-(4-(Trifluoromethyl)phenyl)pyrrolidine | 1-[4-(trifluoromethyl)phenyl]pyrrolidine | 1-(4-Trifluoromethylphenyl)pyrrolidine

Standard CAS: 113845-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113845-68-4
Multi CAS
No
Molecular Formula
C11H12F3N
Molecular Weight
215.210000
Exact Mass
215.092184
SMILES
C1CCN(C1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C11H12F3N/c12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h3-6H,1-2,7-8H2
InChIKey
XAIOGMOTJLWPAJ-UHFFFAOYSA-N
Synonyms
1-(4-(Trifluoromethyl)phenyl)pyrrolidine 1-[4-(trifluoromethyl)phenyl]pyrrolidine 1-(4-Trifluoromethylphenyl)pyrrolidine Pyrrolidine, 1-[4-(trifluoromethyl)phenyl]- MFCD16140176

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.89
TPSA
3.24

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
4.4
Consensus LogP
3.54
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-1.69

Drug-likeness / Medicinal Chemistry

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

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