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CAS 1217816-57-3 (2S)-2-[4-(TRIFLUOROMETHYL)PHENYL]PYRROLIDINE molecular structure lightbox
CAS RN: 1217816-57-3

(2S)-2-[4-(TRIFLUOROMETHYL)PHENYL]PYRROLIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217816-57-3
  • Purity/Analytical Methods: >99.0%
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1217816-57-3 / (2S)-2-[4-(trifluoromethyl)phenyl]pyrrolidine

Standard CAS: 1217816-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217816-57-3
Multi CAS
No
Molecular Formula
C11H12F3N
Molecular Weight
215.210000
Exact Mass
215.092184
SMILES
C1C[C@H](NC1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C11H12F3N/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2/t10-/m0/s1
InChIKey
GSOGADJIIMVREB-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.42
TPSA
12.03

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
2.7
Consensus LogP
2.86
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.81

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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