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CAS 2101208-40-4 1-benzyl-3,3-difluoro-4-(4-fluorobenzylidene)piperidine molecular structure lightbox
CAS RN: 2101208-40-4

1-benzyl-3,3-difluoro-4-(4-fluorobenzylidene)piperidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2101208-40-4
  • Purity/Analytical Methods: >99.0%
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2101208-40-4 / (4Z)-1-benzyl-3,3-difluoro-4-[(4-fluorophenyl)methylidene]piperidine

Standard CAS: 2101208-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101208-40-4
Multi CAS
No
Molecular Formula
C19H18F3N
Molecular Weight
317.300000
Exact Mass
317.139134
SMILES
C\1CN(CC(/C1=C\C2=CC=C(C=C2)F)(F)F)CC3=CC=CC=C3
InChI
InChI=1S/C19H18F3N/c20-18-8-6-15(7-9-18)12-17-10-11-23(14-19(17,21)22)13-16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2/b17-12-
InChIKey
RNZNVIVATGRFME-ATVHPVEESA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
85.66
TPSA
3.24

LogP / Solubility

WLOGP
4.75
MLOGP
4.19
XLogP3
4.3
Consensus LogP
4.41
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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