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CAS 2247-91-8 1-(TRIFLUOROMETHYL)VINYL ACETATE molecular structure lightbox
CAS RN: 2247-91-8

1-(TRIFLUOROMETHYL)VINYL ACETATE

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Batchno.20260501 10g In stock Inquiry
  • Product code: starshine_CAS2247-91-8
  • Purity/Analytical Methods: >99.0%
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2247-91-8 / 3,3,3-trifluoroprop-1-en-2-yl acetate

Standard CAS: 2247-91-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2247-91-8
Multi CAS
No
Molecular Formula
C5H5F3O2
Molecular Weight
154.090000
Exact Mass
154.024164
SMILES
CC(=O)OC(=C)C(F)(F)F
InChI
InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3
InChIKey
VOKGSDIHTCTXDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
26.96
TPSA
26.3

LogP / Solubility

WLOGP
1.63
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-2.51

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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