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CAS 912852-63-2 3,4-Difluoro-4′-(4′-pentyl[1,1′-bicyclohexyl]-4-yl)-1,1′-biphenyl molecular structure lightbox
CAS RN: 912852-63-2

3,4-Difluoro-4′-(4′-pentyl[1,1′-bicyclohexyl]-4-yl)-1,1′-biphenyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS912852-63-2
  • Purity/Analytical Methods: >99.0%
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912852-63-2 / 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene

Standard CAS: 912852-63-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
912852-63-2
Multi CAS
Yes
Molecular Formula
C29F2H38
Molecular Weight
424.600000
Exact Mass
424.294158
InChI
InChI=1S/C29H38F2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(30)29(31)20-27/h14-24H,2-13H2,1H3
InChIKey
HRTSRDFZYBCCMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
126.08
TPSA
0.0000

LogP / Solubility

WLOGP
9.29
MLOGP
8.2
XLogP3
11.2
Consensus LogP
9.56
Log S (ESOL)
-8.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.97
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
Yes
Log Kp (skin permeation)
1.29

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
3

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