CAS RN: 1868-48-0
2,5-BIS(TRIFLUOROMETHYL)-1,3,4-OXADIAZOLE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1868-48-0
- Purity/Analytical Methods: >99.0%
1868-48-0 / 2,5-bis(trifluoromethyl)-1,3,4-oxadiazole
Basic Information
CAS
1868-48-0
Multi CAS
No
Molecular Formula
C4F6N2O
Molecular Weight
206.050000
Exact Mass
205.991482
SMILES
C1(=NN=C(O1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C4F6N2O/c5-3(6,7)1-11-12-2(13-1)4(8,9)10
InChIKey
QJZONKZTJJLSQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
3
Molar refractivity
24.3
TPSA
38.92
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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