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CAS 34844-48-9 1,1,1-Trifluoro-2-trifluoromethylpentane-2,4-diol molecular structure lightbox
CAS RN: 34844-48-9

1,1,1-Trifluoro-2-trifluoromethylpentane-2,4-diol

  • Product code: SSC-141506
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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: ＞97%
  • 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 34844-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

34844-48-9 / 1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol

Standard CAS: 34844-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34844-48-9
Multi CAS
Yes
Molecular Formula
C6F6H8O2
Molecular Weight
226.120000
Exact Mass
226.042848
InChI
InChI=1S/C6H8F6O2/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h3,13-14H,2H2,1H3
InChIKey
QAJCOMPEAMJMEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.36
TPSA
40.46

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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