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CAS 133914-49-5 “Benzene,1-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)-“ molecular structure lightbox
CAS RN: 133914-49-5

“Benzene,1-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)-“

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133914-49-5
  • Purity/Analytical Methods: >99.0%
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133914-49-5 / 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene

Standard CAS: 133914-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133914-49-5
Multi CAS
No
Molecular Formula
C24H35F3O
Molecular Weight
396.500000
Exact Mass
396.264000
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C24H35F3O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)28-24(25,26)27/h14-21H,2-13H2,1H3
InChIKey
CEYKVAXXLKVHOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
107.41
TPSA
9.23

LogP / Solubility

WLOGP
8.25
MLOGP
7.28
XLogP3
10.5
Consensus LogP
8.68
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.92
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
Yes
Log Kp (skin permeation)
0.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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