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CAS 426-54-0 2-PHENYL-1,1,1-TRIFLUOROPROPAN-2-OL molecular structure lightbox
CAS RN: 426-54-0

2-PHENYL-1,1,1-TRIFLUOROPROPAN-2-OL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260217 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS426-54-0
  • Purity/Analytical Methods: >99.0%
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426-54-0 / 1,1,1-trifluoro-2-phenylpropan-2-ol

Standard CAS: 426-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
426-54-0
Multi CAS
No
Molecular Formula
C9F3H9O
Molecular Weight
190.160000
Exact Mass
190.060549
InChI
InChI=1S/C9H9F3O/c1-8(13,9(10,11)12)7-5-3-2-4-6-7/h2-6,13H,1H3
InChIKey
HYUUEULUXBVXSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.07
TPSA
20.23

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.14

Drug-likeness / Medicinal Chemistry

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

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