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CAS 312308-30-8 2-(2-Oxo-2-(4-(trifluoromethyl)phenyl)ethyl)malononitrile molecular structure lightbox
CAS RN: 312308-30-8

2-(2-Oxo-2-(4-(trifluoromethyl)phenyl)ethyl)malononitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 100mg / 250mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS312308-30-8
  • Purity/Analytical Methods: >99.0%
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312308-30-8 / 2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile

Standard CAS: 312308-30-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
312308-30-8
Multi CAS
No
Molecular Formula
C12F3H7N2O
Molecular Weight
252.190000
Exact Mass
252.051047
InChI
InChI=1S/C12H7F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11(18)5-8(6-16)7-17/h1-4,8H,5H2
InChIKey
CWFDAAVYVKTGLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.11
TPSA
64.65

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.1
Consensus LogP
2.54
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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