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CAS 134412-18-3 3,4-Difluoro-4′-(trans-4-ethylcyclohexyl)biphenyl molecular structure lightbox
CAS RN: 134412-18-3

3,4-Difluoro-4′-(trans-4-ethylcyclohexyl)biphenyl

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: ICTD4859
  • Purity/Analytical Methods: >98.0%(GC)
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134412-18-3 / 4-[4-(4-ethylcyclohexyl)phenyl]-1,2-difluorobenzene

Standard CAS: 134412-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134412-18-3
Multi CAS
No
Molecular Formula
C20H22F2
Molecular Weight
300.400000
Exact Mass
300.168957
SMILES
CCC1CCC(CC1)C2=CC=C(C=C2)C3=CC(=C(C=C3)F)F
InChI
InChI=1S/C20H22F2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(21)20(22)13-18/h7-15H,2-6H2,1H3
InChIKey
TYZNCUASDJPXMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
86.78
TPSA
0.0000

LogP / Solubility

WLOGP
6.32
MLOGP
5.57
XLogP3
7.1
Consensus LogP
6.33
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
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)
-0.07

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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