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CAS 139420-31-8 3,4,5-Trifluoro-1-[ trans-4′-(trans-4”-butylcyclohexyl)-cyclohexyl]benzene molecular structure lightbox
CAS RN: 139420-31-8

3,4,5-Trifluoro-1-[ trans-4′-(trans-4”-butylcyclohexyl)-cyclohexyl]benzene

  • Product code: SSC-050058
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 139420-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

139420-31-8 / 5-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene

Standard CAS: 139420-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139420-31-8
Multi CAS
No
Molecular Formula
C22H31F3
Molecular Weight
352.500000
Exact Mass
352.237785
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C22H31F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h13-18H,2-12H2,1H3
InChIKey
ACBVQWIVNQRHRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
95.99
TPSA
0.0000

LogP / Solubility

WLOGP
7.37
MLOGP
6.51
XLogP3
9.1
Consensus LogP
7.66
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
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
Yes
Log Kp (skin permeation)
0.37

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
2.5

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