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CAS 2043361-32-4 AlkylFluor™ molecular structure lightbox
CAS RN: 2043361-32-4

AlkylFluor™

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250307 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTB5480
  • Purity/Analytical Methods: >97.0%(N)
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2043361-32-4 / 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-fluoroimidazol-1-ium tetrafluoroborate

Standard CAS: 2043361-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2043361-32-4
Multi CAS
No
Molecular Formula
C27H36BF5N2
Molecular Weight
494.400000
Exact Mass
494.289170
SMILES
[B-](F)(F)(F)F.CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2F)C3=C(C=CC=C3C(C)C)C(C)C
InChI
InChI=1S/C27H36FN2.BF4/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8;2-1(3,4)5/h9-20H,1-8H3;/q+1;-1
InChIKey
ZXIKPDSPOFQTLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
133.8
TPSA
8.81

LogP / Solubility

WLOGP
8.69
MLOGP
7.68
XLogP3
8.69
Consensus LogP
8.35
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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