CAS 1314657-40-3 1,3-Bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1H-imidazole molecular structure

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CAS RN: 1314657-40-3

1,3-Bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1H-imidazole

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5 package records5 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250204	100mg	In stock	Shanghai	Inquiry
Batchno.20251026	10g	In stock	Shanghai	Inquiry
Batchno.20260325	1g	In stock	Shanghai	Inquiry
Batchno.20260421	250mg	In stock	Shanghai	Inquiry
Batchno.20250605	5g	In stock	Shanghai	Inquiry

Product code: starshine_CAS1314657-40-3
Purity/Analytical Methods: >99.0%

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1314657-40-3 / 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole

Standard CAS: 1314657-40-3 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1314657-40-3

Multi CAS

Molecular Formula

C27H36F2N2

Molecular Weight

426.600000

Exact Mass

426.284655

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)N2C=CN(C2(F)F)C3=C(C=CC=C3C(C)C)C(C)C

InChI

InChI=1S/C27H36F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3

InChIKey

FQXXWTOSPDVNSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.48

Rotatable bonds

H-bond acceptors

Molar refractivity

128.29

TPSA

6.48

LogP / Solubility

WLOGP

8.53

MLOGP

7.53

XLogP3

Consensus LogP

8.35

Log S (ESOL)

-7.75

Class (ESOL)

Insoluble

Log S (Ali)

-9.22

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-10.23

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

0.73

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

1,3-Bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1H-imidazole

Product Availability

1314657-40-3 / 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,2-difluoroimidazole

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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