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CAS 140481-02-3 1-((4-TRIFLUOROMETHYLPHENYL)METHYL)-1H-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 140481-02-3

1-((4-TRIFLUOROMETHYLPHENYL)METHYL)-1H-PYRROLE-2,5-DIONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS140481-02-3
  • Purity/Analytical Methods: >99.0%
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140481-02-3 / 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione

Standard CAS: 140481-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140481-02-3
Multi CAS
No
Molecular Formula
C12H8F3NO2
Molecular Weight
255.190000
Exact Mass
255.050713
SMILES
C1=CC(=CC=C1CN2C(=O)C=CC2=O)C(F)(F)F
InChI
InChI=1S/C12H8F3NO2/c13-12(14,15)9-3-1-8(2-4-9)7-16-10(17)5-6-11(16)18/h1-6H,7H2
InChIKey
KJLLZMMXXWAFCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.14
TPSA
37.38

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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