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CAS 2110472-44-9 1,1′-(5-(trifluoromethyl)-1,3-phenylene)bis(1H-imidazole) molecular structure lightbox
CAS RN: 2110472-44-9

1,1′-(5-(trifluoromethyl)-1,3-phenylene)bis(1H-imidazole)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250510 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2110472-44-9
  • Purity/Analytical Methods: >99.0%
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2110472-44-9 / 1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole

Standard CAS: 2110472-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2110472-44-9
Multi CAS
No
Molecular Formula
C13H9F3N4
Molecular Weight
278.230000
Exact Mass
278.077931
SMILES
C1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N3C=CN=C3
InChI
InChI=1S/C13H9F3N4/c14-13(15,16)10-5-11(19-3-1-17-8-19)7-12(6-10)20-4-2-18-9-20/h1-9H
InChIKey
TXIUSTMQRBRRIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.69
TPSA
35.64

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.3
Consensus LogP
2.7
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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