CAS RN: 32042-38-9
2,2,2-Trifluoroethyl Formate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTT2586
- Purity/Analytical Methods: >95.0%(GC)
32042-38-9 / 2,2,2-trifluoroethyl formate
Basic Information
CAS
32042-38-9
Multi CAS
Yes
Molecular Formula
C3F3H3O2
Molecular Weight
128.050000
Exact Mass
128.008514
InChI
InChI=1S/C3H3F3O2/c4-3(5,6)1-8-2-7/h2H,1H2
InChIKey
CAFROQYMUICGNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
18.07
TPSA
26.3
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
1.2
Consensus LogP
0.85
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
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)
-2.99
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
