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CAS 118164-50-4 trans-4-(3,4-Difluorophenyl)-trans-4′-ethylbicyclohexane molecular structure lightbox
CAS RN: 118164-50-4

trans-4-(3,4-Difluorophenyl)-trans-4′-ethylbicyclohexane

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250129 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251025 100g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251118 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250726 500g Out of stock Inquiry
Batchno.20251015 5g In stock Shanghai Inquiry
  • Product code: ICTD3856
  • Purity/Analytical Methods: >97.0%(GC)
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118164-50-4 / 4-[4-(4-ethylcyclohexyl)cyclohexyl]-1,2-difluorobenzene

DTXSID10338644 | 1~4~-Ethyl-3~3~,3~4~-difluoro-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl | RefChem:241016

Standard CAS: 118164-50-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118164-50-4
Multi CAS
Yes
Molecular Formula
C20H28F2
Molecular Weight
306.400000
Exact Mass
306.215907
SMILES
CCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C=C3)F)F
InChI
InChI=1S/C20H28F2/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/h11-17H,2-10H2,1H3
InChIKey
WDECTZREPSJUQW-UHFFFAOYSA-N
Synonyms
DTXSID10338644 1~4~-Ethyl-3~3~,3~4~-difluoro-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl RefChem:241016 DTXCID50289727 trans,trans-4-(3,4-Difluorophenyl)-4'-ethyl-1,1'-bi(cyclohexane)

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
86.8
TPSA
0.0000

LogP / Solubility

WLOGP
6.46
MLOGP
5.69
XLogP3
7.9
Consensus LogP
6.68
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-0.01

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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