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CAS 137644-51-0 4-(Trans-4-propylcyclohexyl)-4′- (trifluoroMethyl)-1,1′-biphenyl molecular structure lightbox
CAS RN: 137644-51-0

4-(Trans-4-propylcyclohexyl)-4′- (trifluoroMethyl)-1,1′-biphenyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260430 100g Out of stock 5-7 business days Inquiry
  • Product code: LINT888251
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137644-51-0 / 1-(4-propylcyclohexyl)-4-[4-(trifluoromethyl)phenyl]benzene

Standard CAS: 137644-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137644-51-0
Multi CAS
No
Molecular Formula
C22H25F3
Molecular Weight
346.400000
Exact Mass
346.190835
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C22H25F3/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)22(23,24)25/h8-17H,2-7H2,1H3
InChIKey
XHAQVTQQTINORH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
96.49
TPSA
0.0000

LogP / Solubility

WLOGP
7.45
MLOGP
6.57
XLogP3
8.3
Consensus LogP
7.44
Log S (ESOL)
-6.77
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.45

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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