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CAS 88308-37-6 2,6-Difluoro-4-(trans-4-pentylcyclohexyl)benzonitrile molecular structure lightbox
CAS RN: 88308-37-6

2,6-Difluoro-4-(trans-4-pentylcyclohexyl)benzonitrile

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250725 100g In stock Tianjin Inquiry
Batchno.20250825 25g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250630 5g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251228 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS88308-37-6
  • Purity/Analytical Methods: >99.0%
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88308-37-6 / 2,6-difluoro-4-(4-pentylcyclohexyl)benzonitrile

Standard CAS: 88308-37-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88308-37-6
Multi CAS
Yes
Molecular Formula
C18F2H23N
Molecular Weight
291.400000
Exact Mass
291.179856
InChI
InChI=1S/C18H23F2N/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-17(19)16(12-21)18(20)11-15/h10-11,13-14H,2-9H2,1H3
InChIKey
SZUFUEFVARIJMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
79.91
TPSA
23.79

LogP / Solubility

WLOGP
5.69
MLOGP
5.02
XLogP3
6.8
Consensus LogP
5.84
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

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

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