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CAS 728040-39-9 4,4,4-Trifluorobutenol Acetate molecular structure lightbox
CAS RN: 728040-39-9

4,4,4-Trifluorobutenol Acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 1g / 5g Out of stock 30 business days Inquiry
  • Product code: LINT904808
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728040-39-9 / [(E)-4,4,4-trifluorobut-2-enyl] acetate

Standard CAS: 728040-39-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
728040-39-9
Multi CAS
Yes
Molecular Formula
C6F3H7O2
Molecular Weight
168.110000
Exact Mass
168.039814
InChI
InChI=1S/C6H7F3O2/c1-5(10)11-4-2-3-6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKey
XRNKOIHIBUKMQP-NSCUHMNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
31.83
TPSA
26.3

LogP / Solubility

WLOGP
1.67
MLOGP
1.46
XLogP3
1.5
Consensus LogP
1.54
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.56

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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