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CAS 918-21-8 Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol molecular structure lightbox
CAS RN: 918-21-8

Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260604 1g In stock Inquiry
Batchno.20251016 25g In stock Inquiry
Batchno.20250305 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250503 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: ICTH1279
  • Purity/Analytical Methods: >98.0%(GC)
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918-21-8 / 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol

Standard CAS: 918-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
918-21-8
Multi CAS
No
Molecular Formula
C6F12H2O2
Molecular Weight
334.060000
Exact Mass
333.986317
InChI
InChI=1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H
InChIKey
GKDCWKGUOZVDFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.12
TPSA
40.46

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
3.1
Consensus LogP
2.73
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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