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CAS 107215-66-7 4′-[2-(3,4-Difluoro-phenyl)-ethyl]-4-propyl-bicyclohexyl molecular structure lightbox
CAS RN: 107215-66-7

4′-[2-(3,4-Difluoro-phenyl)-ethyl]-4-propyl-bicyclohexyl

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS107215-66-7
  • Purity/Analytical Methods: >99.0%
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107215-66-7 / 1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene

1,2-DIFLUORO-4-[2-[(TRANS,TRANS)-4'-PROPYL[1,1'-BICYCLOHEXYL]-4-YL]ETHYL]BENZENE | 1,2-Difluoro-4-(2-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)ethyl)benzene | RefChem:411638

Standard CAS: 107215-66-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107215-66-7
Multi CAS
No
Molecular Formula
C23H34F2
Molecular Weight
348.500000
Exact Mass
348.262857
SMILES
CCCC1CCC(CC1)C2CCC(CC2)CCC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C23H34F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h10,15-18,20-21H,2-9,11-14H2,1H3
InChIKey
FQZFDALKYRQQTE-UHFFFAOYSA-N
Synonyms
1,2-DIFLUORO-4-[2-[(TRANS,TRANS)-4'-PROPYL[1,1'-BICYCLOHEXYL]-4-YL]ETHYL]BENZENE 1,2-Difluoro-4-(2-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)ethyl)benzene RefChem:411638 (1's,4'r)-4-(3,4-Difluorophenethyl)-4'-propyl-1,1'-bi(cyclohexane) 1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
100.48
TPSA
0.0000

LogP / Solubility

WLOGP
7.31
MLOGP
6.45
XLogP3
9.5
Consensus LogP
7.75
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.34

Drug-likeness / Medicinal Chemistry

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

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