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CAS 421-53-4 2,2,2-Trifluoro-1,1-ethanediol (contains Total ca. 35% Water) molecular structure lightbox
CAS RN: 421-53-4

2,2,2-Trifluoro-1,1-ethanediol (contains Total ca. 35% Water)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260701 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: ICTT3654
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421-53-4 / 2,2,2-trifluoroethane-1,1-diol

Standard CAS: 421-53-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
421-53-4
Multi CAS
Yes
Molecular Formula
C2F3H3O2
Molecular Weight
116.040000
Exact Mass
116.008514
InChI
InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKey
VGJWVEYTYIBXIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
14.28
TPSA
40.46

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.13
Consensus LogP
-0.09
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-3.53

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
1.5

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