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CAS 79850-12-7 1,3-Bis(trifluoromethyl)cyclohexane (cis- and trans- mixture) molecular structure lightbox
CAS RN: 79850-12-7

1,3-Bis(trifluoromethyl)cyclohexane (cis- and trans- mixture)

  • Product code: SSC-188892
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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 79850-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

79850-12-7 / 1,3-bis(trifluoromethyl)cyclohexane

Standard CAS: 79850-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79850-12-7
Multi CAS
No
Molecular Formula
C8F6H10
Molecular Weight
220.150000
Exact Mass
220.068669
InChI
InChI=1S/C8H10F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h5-6H,1-4H2
InChIKey
XIJLJFDFDZSWDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
H-bond acceptors
6
Molar refractivity
37.56
TPSA
0.0000

LogP / Solubility

WLOGP
3.92
MLOGP
3.45
XLogP3
4.4
Consensus LogP
3.92
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

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

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